N-(4-bromophenyl)-2-[2-chloro-5-[[(4,4-difluoro-1-methylcyclohexanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide

C30H29BrClF2N5O2 — CID 46908153

IUPACN-(4-bromophenyl)-2-[2-chloro-5-[[(4,4-difluoro-1-methylcyclohexanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2cc(CNC(=O)C3(C)CCC(F)(F)CC3)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)ccc21
InChIInChI=1S/C30H29BrClF2N5O2/c1-29(11-13-30(33,34)14-12-29)27(41)35-17-18-3-9-22(32)23(15-18)37-28-38-24-16-19(4-10-25(24)39(28)2)26(40)36-21-7-5-20(31)6-8-21/h3-10,15-16H,11-14,17H2,1-2H3,(H,35,41)(H,36,40)(H,37,38)
InChIKeyPKOAZCAQSDMKNL-UHFFFAOYSA-N
MW644.95 g/mol
LogP7.82
Rot. Bonds7

About N-(4-bromophenyl)-2-[2-chloro-5-[[(4,4-difluoro-1-methylcyclohexanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide

N-(4-bromophenyl)-2-[2-chloro-5-[[(4,4-difluoro-1-methylcyclohexanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide (PubChem CID 46908153) has the molecular formula C30H29BrClF2N5O2 and a molecular weight of 644.95 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[2-chloro-5-[[(4,4-difluoro-1-methylcyclohexanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[2-chloro-5-[[(4,4-difluoro-1-methylcyclohexanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide
PubChem CID46908153
Molecular FormulaC30H29BrClF2N5O2
Molecular Weight644.95 g/mol
Exact Mass643.12
IUPAC NameN-(4-bromophenyl)-2-[2-chloro-5-[[(4,4-difluoro-1-methylcyclohexanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2cc(CNC(=O)C3(C)CCC(F)(F)CC3)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)ccc21
InChIInChI=1S/C30H29BrClF2N5O2/c1-29(11-13-30(33,34)14-12-29)27(41)35-17-18-3-9-22(32)23(15-18)37-28-38-24-16-19(4-10-25(24)39(28)2)26(40)36-21-7-5-20(31)6-8-21/h3-10,15-16H,11-14,17H2,1-2H3,(H,35,41)(H,36,40)(H,37,38)
InChIKeyPKOAZCAQSDMKNL-UHFFFAOYSA-N
XLogP7.82
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.95
LogP ≤ 57.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-bromophenyl)-2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-1-(2-methoxyethyl)benzimidazole-5-carboxamide
CID 46908543
2-[5-(acetamidomethyl)-2-chloroanilino]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 46908737
N-[[4-chloro-3-[[5-chloro-1-methyl-6-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]benzimidazol-2-yl]amino]phenyl]methyl]-1-methylcyclohexane-1-carboxamide
CID 89035228
N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 46908544
N-(4-bromophenyl)-2-[[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide
CID 158851042
N-(4-bromophenyl)-2-(2,6-dimethylanilino)-1-methylbenzimidazole-5-carboxamide
CID 58562326
N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxamide
CID 59529815
2-(4-bromo-N-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]anilino)-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid
CID 123842277
2-(2,6-dichloroanilino)-1-methyl-N-(1-methylcyclohexyl)benzimidazole-5-carboxamide
CID 58562143
N-(4-bromophenyl)-2-[(2,6-dimethylcyclohexa-2,4-dien-1-yl)amino]-1-methylbenzimidazole-5-carboxamide
CID 91014899
N-[4-[(4-bromobenzoyl)amino]phenyl]-3,4-dichlorobenzamide
CID 21211970
N-(4-bromophenyl)-2-[[2-chloro-4-(dimethylcarbamoyl)cyclohex-2-en-1-ylidene]amino]-1-methylbenzimidazole-5-carboxamide
CID 91557462

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[2-chloro-5-[[(4,4-difluoro-1-methylcyclohexanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(4-bromophenyl)-2-[2-chloro-5-[[(4,4-difluoro-1-methylcyclohexanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide (CID 46908153) is N-(4-bromophenyl)-2-[2-chloro-5-[[(4,4-difluoro-1-methylcyclohexanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[2-chloro-5-[[(4,4-difluoro-1-methylcyclohexanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-2-[2-chloro-5-[[(4,4-difluoro-1-methylcyclohexanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2cc(CNC(=O)C3(C)CCC(F)(F)CC3)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)ccc21.
What is the InChIKey of N-(4-bromophenyl)-2-[2-chloro-5-[[(4,4-difluoro-1-methylcyclohexanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide?
The InChIKey is PKOAZCAQSDMKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrClF2N5O2/c1-29(11-13-30(33,34)14-12-29)27(41)35-17-18-3-9-22(32)23(15-18)37-28-38-24-16-19(4-10-25(24)39(28)2)26(40)36-21-7-5-20(31)6-8-21/h3-10,15-16H,11-14,17H2,1-2H3,(H,35,41)(H,36,40)(H,37,38).
What are the key properties of N-(4-bromophenyl)-2-[2-chloro-5-[[(4,4-difluoro-1-methylcyclohexanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide?
N-(4-bromophenyl)-2-[2-chloro-5-[[(4,4-difluoro-1-methylcyclohexanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 644.95 g/mol, XLogP of 7.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[2-chloro-5-[[(4,4-difluoro-1-methylcyclohexanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 46908153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).