cis-(1R,2S)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]cyclohexane-1-carboxamide

C23H26ClN3O3 — CID 97260101

IUPACcis-(1R,2S)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]cyclohexane-1-carboxamide
SMILESCOc1cccc([C@H](O)CNC(=O)[C@@H]2CCCC[C@@H]2c2nc3ccc(Cl)cc3[nH]2)c1
InChIInChI=1S/C23H26ClN3O3/c1-30-16-6-4-5-14(11-16)21(28)13-25-23(29)18-8-3-2-7-17(18)22-26-19-10-9-15(24)12-20(19)27-22/h4-6,9-12,17-18,21,28H,2-3,7-8,13H2,1H3,(H,25,29)(H,26,27)/t17-,18+,21+/m0/s1
InChIKeyHZAGFLZZQOKFIY-WAOWUJCRSA-N
MW427.93 g/mol
LogP4.35
Rot. Bonds6

About cis-(1R,2S)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]cyclohexane-1-carboxamide

cis-(1R,2S)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]cyclohexane-1-carboxamide (PubChem CID 97260101) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is cis-(1R,2S)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]cyclohexane-1-carboxamide
PubChem CID97260101
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Namecis-(1R,2S)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]cyclohexane-1-carboxamide
SMILESCOc1cccc([C@H](O)CNC(=O)[C@@H]2CCCC[C@@H]2c2nc3ccc(Cl)cc3[nH]2)c1
InChIInChI=1S/C23H26ClN3O3/c1-30-16-6-4-5-14(11-16)21(28)13-25-23(29)18-8-3-2-7-17(18)22-26-19-10-9-15(24)12-20(19)27-22/h4-6,9-12,17-18,21,28H,2-3,7-8,13H2,1H3,(H,25,29)(H,26,27)/t17-,18+,21+/m0/s1
InChIKeyHZAGFLZZQOKFIY-WAOWUJCRSA-N
XLogP4.35
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2R)-N-[3-(carbamoylamino)phenyl]-2-(6-chloro-1H-benzimidazol-2-yl)cyclohexane-1-carboxamide
CID 97260038
cis-(1S,2R)-2-(2-chlorophenyl)-N-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 129424865
2-(6-chloro-1H-benzimidazol-2-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]cyclohexane-1-carboxamide
CID 75401240
2-(2-fluorophenyl)-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 111115585
(3R)-1-(6-chloro-1H-benzimidazol-2-yl)-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 92876604
2-(6-chloro-1H-benzimidazol-2-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylcyclohexane-1-carboxamide
CID 75451097
methyl N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamate
CID 110663358
4-(6-chloro-1H-benzimidazol-2-yl)-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 43815842
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3,5-dimethylcyclohexane-1-carboxamide
CID 110020967
ethyl 2-(6-chloro-1H-benzimidazol-2-yl)cyclopropane-1-carboxylate
CID 135377555
1-cyclohexyl-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]pyrrolidine-3-carboxamide
CID 111750687
1-(cyclopropylmethyl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]urea
CID 111115133

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]cyclohexane-1-carboxamide (CID 97260101) is cis-(1R,2S)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]cyclohexane-1-carboxamide is COc1cccc([C@H](O)CNC(=O)[C@@H]2CCCC[C@@H]2c2nc3ccc(Cl)cc3[nH]2)c1.
What is the InChIKey of cis-(1R,2S)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is HZAGFLZZQOKFIY-WAOWUJCRSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-30-16-6-4-5-14(11-16)21(28)13-25-23(29)18-8-3-2-7-17(18)22-26-19-10-9-15(24)12-20(19)27-22/h4-6,9-12,17-18,21,28H,2-3,7-8,13H2,1H3,(H,25,29)(H,26,27)/t17-,18+,21+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]cyclohexane-1-carboxamide?
cis-(1R,2S)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 427.93 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 97260101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).