2-[2-(5-chloro-2-fluorophenyl)benzimidazol-1-yl]-3-[2-(4-chlorophenyl)benzimidazol-1-yl]-N,N',2-tricyclohexyl-3-(2-fluoro-5-methoxyphenyl)butanediamide

C55H56Cl2F2N6O3 — CID 91481753

IUPAC2-[2-(5-chloro-2-fluorophenyl)benzimidazol-1-yl]-3-[2-(4-chlorophenyl)benzimidazol-1-yl]-N,N',2-tricyclohexyl-3-(2-fluoro-5-methoxyphenyl)butanediamide
SMILESCOc1ccc(F)c(C(C(=O)NC2CCCCC2)(n2c(-c3ccc(Cl)cc3)nc3ccccc32)C(C(=O)NC2CCCCC2)(C2CCCCC2)n2c(-c3cc(Cl)ccc3F)nc3ccccc32)c1
InChIInChI=1S/C55H56Cl2F2N6O3/c1-68-41-30-32-45(59)43(34-41)55(53(67)61-40-19-9-4-10-20-40,64-48-23-13-11-21-46(48)62-50(64)35-25-27-37(56)28-26-35)54(36-15-5-2-6-16-36,52(66)60-39-17-7-3-8-18-39)65-49-24-14-12-22-47(49)63-51(65)42-33-38(57)29-31-44(42)58/h11-14,21-34,36,39-40H,2-10,15-20H2,1H3,(H,60,66)(H,61,67)
InChIKeyIHTCLIJIMVWJHC-UHFFFAOYSA-N
MW957.99 g/mol
LogP12.93
Rot. Bonds12

About 2-[2-(5-chloro-2-fluorophenyl)benzimidazol-1-yl]-3-[2-(4-chlorophenyl)benzimidazol-1-yl]-N,N',2-tricyclohexyl-3-(2-fluoro-5-methoxyphenyl)butanediamide

2-[2-(5-chloro-2-fluorophenyl)benzimidazol-1-yl]-3-[2-(4-chlorophenyl)benzimidazol-1-yl]-N,N',2-tricyclohexyl-3-(2-fluoro-5-methoxyphenyl)butanediamide (PubChem CID 91481753) has the molecular formula C55H56Cl2F2N6O3 and a molecular weight of 957.99 g/mol. Its IUPAC name is 2-[2-(5-chloro-2-fluorophenyl)benzimidazol-1-yl]-3-[2-(4-chlorophenyl)benzimidazol-1-yl]-N,N',2-tricyclohexyl-3-(2-fluoro-5-methoxyphenyl)butanediamide.

Molecular Properties

Compound Name2-[2-(5-chloro-2-fluorophenyl)benzimidazol-1-yl]-3-[2-(4-chlorophenyl)benzimidazol-1-yl]-N,N',2-tricyclohexyl-3-(2-fluoro-5-methoxyphenyl)butanediamide
PubChem CID91481753
Molecular FormulaC55H56Cl2F2N6O3
Molecular Weight957.99 g/mol
Exact Mass956.38
IUPAC Name2-[2-(5-chloro-2-fluorophenyl)benzimidazol-1-yl]-3-[2-(4-chlorophenyl)benzimidazol-1-yl]-N,N',2-tricyclohexyl-3-(2-fluoro-5-methoxyphenyl)butanediamide
SMILESCOc1ccc(F)c(C(C(=O)NC2CCCCC2)(n2c(-c3ccc(Cl)cc3)nc3ccccc32)C(C(=O)NC2CCCCC2)(C2CCCCC2)n2c(-c3cc(Cl)ccc3F)nc3ccccc32)c1
InChIInChI=1S/C55H56Cl2F2N6O3/c1-68-41-30-32-45(59)43(34-41)55(53(67)61-40-19-9-4-10-20-40,64-48-23-13-11-21-46(48)62-50(64)35-25-27-37(56)28-26-35)54(36-15-5-2-6-16-36,52(66)60-39-17-7-3-8-18-39)65-49-24-14-12-22-47(49)63-51(65)42-33-38(57)29-31-44(42)58/h11-14,21-34,36,39-40H,2-10,15-20H2,1H3,(H,60,66)(H,61,67)
InChIKeyIHTCLIJIMVWJHC-UHFFFAOYSA-N
XLogP12.93
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.99
LogP ≤ 512.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-(4-chlorophenyl)-6-methoxy-1H-benzo[d]imidazol-1-yl)-N,2-dicyclohexylacetamide
CID 53321278
US10717742, Example Ib-144
CID 129029147
N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide
CID 45238139
1-[3-(3,4-Dichlorophenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 15542873
N,2-dicyclohexyl-2-[5,6-difluoro-2-[(3-methoxyphenyl)methyl]benzimidazol-1-yl]acetamide
CID 67375089
2-[2-(4-chloro-3-fluorophenyl)-6-methoxybenzimidazol-1-yl]-N,2-dicyclohexylacetamide
CID 68695716
2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-cyclohexyl-2-[4-(difluoromethoxy)phenyl]acetamide
CID 68697378
2-[2-(4-chloro-3-fluorophenyl)-6-methoxybenzimidazol-1-yl]-2-cyclohexyl-N-cyclopentylacetamide
CID 68698344
2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-cyclohexyl-2-(2-fluoro-5-methoxyphenyl)acetamide
CID 68698544
2-[2-[(4-chlorophenyl)-hydroxymethyl]-5-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[5-fluoro-2-[methoxy(phenyl)methyl]benzimidazol-1-yl]butanediamide
CID 90795122
2-[2-[1-(3-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-3-[2-[1-(4-chlorophenoxy)ethyl]-6-fluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexylbutanediamide
CID 90842073
2-[2-[1-(2-chlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]-N,N',2,3-tetracyclohexyl-3-[2-[1-(2,4-dichlorophenoxy)ethyl]-5,6-difluorobenzimidazol-1-yl]butanediamide
CID 90903009

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2-fluorophenyl)benzimidazol-1-yl]-3-[2-(4-chlorophenyl)benzimidazol-1-yl]-N,N',2-tricyclohexyl-3-(2-fluoro-5-methoxyphenyl)butanediamide?
The IUPAC name of 2-[2-(5-chloro-2-fluorophenyl)benzimidazol-1-yl]-3-[2-(4-chlorophenyl)benzimidazol-1-yl]-N,N',2-tricyclohexyl-3-(2-fluoro-5-methoxyphenyl)butanediamide (CID 91481753) is 2-[2-(5-chloro-2-fluorophenyl)benzimidazol-1-yl]-3-[2-(4-chlorophenyl)benzimidazol-1-yl]-N,N',2-tricyclohexyl-3-(2-fluoro-5-methoxyphenyl)butanediamide.
What is the SMILES notation for 2-[2-(5-chloro-2-fluorophenyl)benzimidazol-1-yl]-3-[2-(4-chlorophenyl)benzimidazol-1-yl]-N,N',2-tricyclohexyl-3-(2-fluoro-5-methoxyphenyl)butanediamide?
The canonical SMILES for 2-[2-(5-chloro-2-fluorophenyl)benzimidazol-1-yl]-3-[2-(4-chlorophenyl)benzimidazol-1-yl]-N,N',2-tricyclohexyl-3-(2-fluoro-5-methoxyphenyl)butanediamide is COc1ccc(F)c(C(C(=O)NC2CCCCC2)(n2c(-c3ccc(Cl)cc3)nc3ccccc32)C(C(=O)NC2CCCCC2)(C2CCCCC2)n2c(-c3cc(Cl)ccc3F)nc3ccccc32)c1.
What is the InChIKey of 2-[2-(5-chloro-2-fluorophenyl)benzimidazol-1-yl]-3-[2-(4-chlorophenyl)benzimidazol-1-yl]-N,N',2-tricyclohexyl-3-(2-fluoro-5-methoxyphenyl)butanediamide?
The InChIKey is IHTCLIJIMVWJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H56Cl2F2N6O3/c1-68-41-30-32-45(59)43(34-41)55(53(67)61-40-19-9-4-10-20-40,64-48-23-13-11-21-46(48)62-50(64)35-25-27-37(56)28-26-35)54(36-15-5-2-6-16-36,52(66)60-39-17-7-3-8-18-39)65-49-24-14-12-22-47(49)63-51(65)42-33-38(57)29-31-44(42)58/h11-14,21-34,36,39-40H,2-10,15-20H2,1H3,(H,60,66)(H,61,67).
What are the key properties of 2-[2-(5-chloro-2-fluorophenyl)benzimidazol-1-yl]-3-[2-(4-chlorophenyl)benzimidazol-1-yl]-N,N',2-tricyclohexyl-3-(2-fluoro-5-methoxyphenyl)butanediamide?
2-[2-(5-chloro-2-fluorophenyl)benzimidazol-1-yl]-3-[2-(4-chlorophenyl)benzimidazol-1-yl]-N,N',2-tricyclohexyl-3-(2-fluoro-5-methoxyphenyl)butanediamide has a molecular weight of 957.99 g/mol, XLogP of 12.93, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2-fluorophenyl)benzimidazol-1-yl]-3-[2-(4-chlorophenyl)benzimidazol-1-yl]-N,N',2-tricyclohexyl-3-(2-fluoro-5-methoxyphenyl)butanediamide is sourced from PubChem (CID 91481753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).