N-(4-bromophenyl)-2-[[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide

C30H22BrCl2FN4O2 — CID 158851042

IUPACN-(4-bromophenyl)-2-[[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Cc2cc(CNC(=O)c3c(F)cccc3Cl)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)ccc21
InChIInChI=1S/C30H22BrCl2FN4O2/c1-38-26-12-6-18(29(39)36-21-9-7-20(31)8-10-21)14-25(26)37-27(38)15-19-13-17(5-11-22(19)32)16-35-30(40)28-23(33)3-2-4-24(28)34/h2-14H,15-16H2,1H3,(H,35,40)(H,36,39)
InChIKeyMQRJBWSCRABSCM-UHFFFAOYSA-N
MW640.34 g/mol
LogP7.55
Rot. Bonds7

About N-(4-bromophenyl)-2-[[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide

N-(4-bromophenyl)-2-[[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide (PubChem CID 158851042) has the molecular formula C30H22BrCl2FN4O2 and a molecular weight of 640.34 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide
PubChem CID158851042
Molecular FormulaC30H22BrCl2FN4O2
Molecular Weight640.34 g/mol
Exact Mass638.03
IUPAC NameN-(4-bromophenyl)-2-[[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Cc2cc(CNC(=O)c3c(F)cccc3Cl)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)ccc21
InChIInChI=1S/C30H22BrCl2FN4O2/c1-38-26-12-6-18(29(39)36-21-9-7-20(31)8-10-21)14-25(26)37-27(38)15-19-13-17(5-11-22(19)32)16-35-30(40)28-23(33)3-2-4-24(28)34/h2-14H,15-16H2,1H3,(H,35,40)(H,36,39)
InChIKeyMQRJBWSCRABSCM-UHFFFAOYSA-N
XLogP7.55
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.34
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methylbenzimidazole-5-carboxamide
CID 161002577
N-(4-bromophenyl)-2-[2-chloro-5-[[(4,4-difluoro-1-methylcyclohexanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide
CID 46908153
2-[[5-(acetamidomethyl)-2-chlorophenyl]methyl]-N-(cyclohexylmethyl)-1-methylbenzimidazole-5-carboxamide
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N-(4-bromophenyl)-2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-1-(2-methoxyethyl)benzimidazole-5-carboxamide
CID 46908543
N-(4-bromophenyl)-2-[[5-[(tert-butylsulfinylamino)methyl]-2-chlorophenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 158546499
3-chloro-4-fluoro-N-[1-methyl-2-(2-phenylethyl)benzimidazol-5-yl]benzamide
CID 46328945
N-[2-[5-[(2-chlorobenzoyl)amino]-1-methylbenzimidazol-2-yl]ethyl]-2-fluorobenzamide
CID 50751454
N-[3-(4-bromoanilino)-3-oxopropyl]-2-chloro-6-fluorobenzamide
CID 55979616
N-(4-bromophenyl)-2-(2,6-dimethylanilino)-1-methylbenzimidazole-5-carboxamide
CID 58562326
2-[[5-(acetamidomethyl)-2-chlorophenyl]methyl]-N-(4-bromophenyl)-1-methylbenzimidazole-5-carboxamide;N-(4-bromophenyl)-2-[[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide;N-(4-bromophenyl)-2-[[2-chloro-5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide;N-(4-bromophenyl)-2-[[2-chloro-5-[(cyclopropylsulfonylamino)methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide;N-(4-bromophenyl)-2-[[2-chloro-5-[[(4,4-difluorocyclohexanecarbonyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide;N-(4-bromophenyl)-2-[[2-chloro-5-[[(1-isocyanocyclopentanecarbonyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide;N-(4-bromophenyl)-2-[[2-chloro-5-[[(1-methylcyclopentanecarbonyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide;N-(4-bromophenyl)-2-[[2-chloro-5-[[(3-methyloxetane-3-carbonyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide;N-(4-bromophenyl)-2-[[2-chloro-5-[[(1-phenylcyclopropanecarbonyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide;N-(4-bromophenyl)-2-[[2-chloro-5-[(thiophen-2-ylsulfonylamino)methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide;N-(4-bromophenyl)-2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide;tert-butyl N-[[3-[[5-[(4-bromophenyl)carbamoyl]-1-methylbenzimidazol-2-yl]methyl]-4-chlorophenyl]methyl]carbamate
CID 158851039
2-chloro-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-fluorobenzamide
CID 49170067
N-[[4-[(2-chloro-6-fluorobenzoyl)amino]phenyl]methyl]pyridine-3-carboxamide
CID 108925692

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(4-bromophenyl)-2-[[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide (CID 158851042) is N-(4-bromophenyl)-2-[[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide is Cn1c(Cc2cc(CNC(=O)c3c(F)cccc3Cl)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)ccc21.
What is the InChIKey of N-(4-bromophenyl)-2-[[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide?
The InChIKey is MQRJBWSCRABSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22BrCl2FN4O2/c1-38-26-12-6-18(29(39)36-21-9-7-20(31)8-10-21)14-25(26)37-27(38)15-19-13-17(5-11-22(19)32)16-35-30(40)28-23(33)3-2-4-24(28)34/h2-14H,15-16H2,1H3,(H,35,40)(H,36,39).
What are the key properties of N-(4-bromophenyl)-2-[[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide?
N-(4-bromophenyl)-2-[[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide has a molecular weight of 640.34 g/mol, XLogP of 7.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 158851042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).