trans-(1R,2R)-N-[3-(carbamoylamino)phenyl]-2-(6-chloro-1H-benzimidazol-2-yl)cyclohexane-1-carboxamide

C21H22ClN5O2 — CID 97260038

IUPACtrans-(1R,2R)-N-[3-(carbamoylamino)phenyl]-2-(6-chloro-1H-benzimidazol-2-yl)cyclohexane-1-carboxamide
SMILESNC(=O)Nc1cccc(NC(=O)[C@@H]2CCCC[C@H]2c2nc3ccc(Cl)cc3[nH]2)c1
InChIInChI=1S/C21H22ClN5O2/c22-12-8-9-17-18(10-12)27-19(26-17)15-6-1-2-7-16(15)20(28)24-13-4-3-5-14(11-13)25-21(23)29/h3-5,8-11,15-16H,1-2,6-7H2,(H,24,28)(H,26,27)(H3,23,25,29)/t15-,16-/m1/s1
InChIKeyQBIWZEGHVKJQOR-HZPDHXFCSA-N
MW411.89 g/mol
LogP4.62
Rot. Bonds4

About trans-(1R,2R)-N-[3-(carbamoylamino)phenyl]-2-(6-chloro-1H-benzimidazol-2-yl)cyclohexane-1-carboxamide

trans-(1R,2R)-N-[3-(carbamoylamino)phenyl]-2-(6-chloro-1H-benzimidazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 97260038) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is trans-(1R,2R)-N-[3-(carbamoylamino)phenyl]-2-(6-chloro-1H-benzimidazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[3-(carbamoylamino)phenyl]-2-(6-chloro-1H-benzimidazol-2-yl)cyclohexane-1-carboxamide
PubChem CID97260038
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Nametrans-(1R,2R)-N-[3-(carbamoylamino)phenyl]-2-(6-chloro-1H-benzimidazol-2-yl)cyclohexane-1-carboxamide
SMILESNC(=O)Nc1cccc(NC(=O)[C@@H]2CCCC[C@H]2c2nc3ccc(Cl)cc3[nH]2)c1
InChIInChI=1S/C21H22ClN5O2/c22-12-8-9-17-18(10-12)27-19(26-17)15-6-1-2-7-16(15)20(28)24-13-4-3-5-14(11-13)25-21(23)29/h3-5,8-11,15-16H,1-2,6-7H2,(H,24,28)(H,26,27)(H3,23,25,29)/t15-,16-/m1/s1
InChIKeyQBIWZEGHVKJQOR-HZPDHXFCSA-N
XLogP4.62
TPSA112.90 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[4-(diethylamino)-4-oxobutyl]cyclohexane-1-carboxamide
CID 97260350
cis-(1R,2S)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]cyclohexane-1-carboxamide
CID 97260101
2-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexane-1-carboxamide
CID 75401240
cis-(1S,2R)-N-[3-(carbamoylamino)phenyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 95979513
2-amino-N-[3-(carbamoylamino)phenyl]cyclopentane-1-carboxamide
CID 64822966
2-(6-chloro-1H-benzimidazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylcyclohexane-1-carboxamide
CID 75451097
4-(6-chloro-1H-benzimidazol-2-yl)-N-phenylpiperidine-1-carboxamide
CID 1429783
(2R)-2-(2,4-dichlorophenyl)-N-(3-sulfamoylphenyl)cyclohexane-1-carboxamide
CID 177193275
2-(6-methyl-1H-benzimidazol-2-yl)cyclohexane-1-carboxylic acid
CID 43379455
2-(6-fluoro-1H-benzimidazol-2-yl)cyclohexane-1-carboxylic acid
CID 60785476
ethyl 2-(6-chloro-1H-benzimidazol-2-yl)cyclopropane-1-carboxylate
CID 135377555
trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]cyclohexane-1-carboxamide
CID 97260370

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[3-(carbamoylamino)phenyl]-2-(6-chloro-1H-benzimidazol-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[3-(carbamoylamino)phenyl]-2-(6-chloro-1H-benzimidazol-2-yl)cyclohexane-1-carboxamide (CID 97260038) is trans-(1R,2R)-N-[3-(carbamoylamino)phenyl]-2-(6-chloro-1H-benzimidazol-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[3-(carbamoylamino)phenyl]-2-(6-chloro-1H-benzimidazol-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[3-(carbamoylamino)phenyl]-2-(6-chloro-1H-benzimidazol-2-yl)cyclohexane-1-carboxamide is NC(=O)Nc1cccc(NC(=O)[C@@H]2CCCC[C@H]2c2nc3ccc(Cl)cc3[nH]2)c1.
What is the InChIKey of trans-(1R,2R)-N-[3-(carbamoylamino)phenyl]-2-(6-chloro-1H-benzimidazol-2-yl)cyclohexane-1-carboxamide?
The InChIKey is QBIWZEGHVKJQOR-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c22-12-8-9-17-18(10-12)27-19(26-17)15-6-1-2-7-16(15)20(28)24-13-4-3-5-14(11-13)25-21(23)29/h3-5,8-11,15-16H,1-2,6-7H2,(H,24,28)(H,26,27)(H3,23,25,29)/t15-,16-/m1/s1.
What are the key properties of trans-(1R,2R)-N-[3-(carbamoylamino)phenyl]-2-(6-chloro-1H-benzimidazol-2-yl)cyclohexane-1-carboxamide?
trans-(1R,2R)-N-[3-(carbamoylamino)phenyl]-2-(6-chloro-1H-benzimidazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 4.62, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[3-(carbamoylamino)phenyl]-2-(6-chloro-1H-benzimidazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 97260038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).