A1ATD

(3S,5R)-1-[4-(2-carbamimidamidoethyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)piperidine-3-carboxamide

Created:2024-05-28
Last modified:  2025-04-02

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count2
Bond Count66
Aromatic Bond Count6
2D diagram of A1ATD
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Chemical Component Summary

Name(3S,5R)-1-[4-(2-carbamimidamidoethyl)piperazine-1-carbonyl]-N-(4-chloro-3-fluorophenyl)-5-(hydroxymethyl)piperidine-3-carboxamide
Systematic Name (OpenEye OEToolkits)(3~{S},5~{R})-1-[4-(2-carbamimidamidoethyl)piperazin-1-yl]carbonyl-~{N}-(4-chloranyl-3-fluoranyl-phenyl)-5-(hydroxymethyl)piperidine-3-carboxamide
FormulaC21 H31 Cl F N7 O3
Molecular Weight483.967
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Clc1ccc(cc1F)NC(=O)C1CN(CC(CO)C1)C(=O)N1CCN(CCNC(=N)N)CC1
SMILESCACTVS3.385NC(=N)NCCN1CCN(CC1)C(=O)N2C[CH](CO)C[CH](C2)C(=O)Nc3ccc(Cl)c(F)c3
SMILESOpenEye OEToolkits2.0.7c1cc(c(cc1NC(=O)C2CC(CN(C2)C(=O)N3CCN(CC3)CCNC(=N)N)CO)F)Cl
Canonical SMILESCACTVS3.385 NC(=N)NCCN1CCN(CC1)C(=O)N2C[C@H](CO)C[C@@H](C2)C(=O)Nc3ccc(Cl)c(F)c3
Canonical SMILESOpenEye OEToolkits2.0.7 [H]/N=C(/N)\NCCN1CCN(CC1)C(=O)N2C[C@@H](C[C@@H](C2)C(=O)Nc3ccc(c(c3)F)Cl)CO
InChIInChI1.06 InChI=1S/C21H31ClFN7O3/c22-17-2-1-16(10-18(17)23)27-19(32)15-9-14(13-31)11-30(12-15)21(33)29-7-5-28(6-8-29)4-3-26-20(24)25/h1-2,10,14-15,31H,3-9,11-13H2,(H,27,32)(H4,24,25,26)/t14-,15+/m1/s1
InChIKeyInChI1.06 JNRCFZSAWRPICW-CABCVRRESA-N