N-(4-bromophenyl)-2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-1-(2-methoxyethyl)benzimidazole-5-carboxamide

C29H26BrClF3N5O3 — CID 46908543

IUPACN-(4-bromophenyl)-2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-1-(2-methoxyethyl)benzimidazole-5-carboxamide
SMILESCOCCn1c(Nc2cc(CNC(=O)C3(C(F)(F)F)CC3)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)ccc21
InChIInChI=1S/C29H26BrClF3N5O3/c1-42-13-12-39-24-9-3-18(25(40)36-20-6-4-19(30)5-7-20)15-23(24)38-27(39)37-22-14-17(2-8-21(22)31)16-35-26(41)28(10-11-28)29(32,33)34/h2-9,14-15H,10-13,16H2,1H3,(H,35,41)(H,36,40)(H,37,38)
InChIKeyCJTWGHUCHOJWLG-UHFFFAOYSA-N
MW664.91 g/mol
LogP7.05
Rot. Bonds10

About N-(4-bromophenyl)-2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-1-(2-methoxyethyl)benzimidazole-5-carboxamide

N-(4-bromophenyl)-2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-1-(2-methoxyethyl)benzimidazole-5-carboxamide (PubChem CID 46908543) has the molecular formula C29H26BrClF3N5O3 and a molecular weight of 664.91 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-1-(2-methoxyethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-1-(2-methoxyethyl)benzimidazole-5-carboxamide
PubChem CID46908543
Molecular FormulaC29H26BrClF3N5O3
Molecular Weight664.91 g/mol
Exact Mass663.09
IUPAC NameN-(4-bromophenyl)-2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-1-(2-methoxyethyl)benzimidazole-5-carboxamide
SMILESCOCCn1c(Nc2cc(CNC(=O)C3(C(F)(F)F)CC3)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)ccc21
InChIInChI=1S/C29H26BrClF3N5O3/c1-42-13-12-39-24-9-3-18(25(40)36-20-6-4-19(30)5-7-20)15-23(24)38-27(39)37-22-14-17(2-8-21(22)31)16-35-26(41)28(10-11-28)29(32,33)34/h2-9,14-15H,10-13,16H2,1H3,(H,35,41)(H,36,40)(H,37,38)
InChIKeyCJTWGHUCHOJWLG-UHFFFAOYSA-N
XLogP7.05
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.91
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-bromophenyl)-2-[2-chloro-5-[[(4,4-difluoro-1-methylcyclohexanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide
CID 46908153
2-(4-bromo-N-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]anilino)-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid
CID 123842277
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
2-[5-(acetamidomethyl)-2-chloroanilino]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 46908737
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
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
2-(2,6-difluoroanilino)-1-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 67229775
2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-(4,4-difluorocyclohexyl)-3H-benzimidazole-5-carboxamide
CID 89035301
N-(4-bromophenyl)-2-(2,6-dimethylanilino)-1-methylbenzimidazole-5-carboxamide
CID 58562326
N-[[3-[(1,5-dimethyl-6-morpholin-4-ylbenzimidazol-2-yl)amino]-4-methylphenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 163975370
2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)piperidin-1-yl]imidazo[4,5-b]pyridine-6-carboxamide
CID 88538424

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-1-(2-methoxyethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-(4-bromophenyl)-2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-1-(2-methoxyethyl)benzimidazole-5-carboxamide (CID 46908543) is N-(4-bromophenyl)-2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-1-(2-methoxyethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-1-(2-methoxyethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-1-(2-methoxyethyl)benzimidazole-5-carboxamide is COCCn1c(Nc2cc(CNC(=O)C3(C(F)(F)F)CC3)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)ccc21.
What is the InChIKey of N-(4-bromophenyl)-2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-1-(2-methoxyethyl)benzimidazole-5-carboxamide?
The InChIKey is CJTWGHUCHOJWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrClF3N5O3/c1-42-13-12-39-24-9-3-18(25(40)36-20-6-4-19(30)5-7-20)15-23(24)38-27(39)37-22-14-17(2-8-21(22)31)16-35-26(41)28(10-11-28)29(32,33)34/h2-9,14-15H,10-13,16H2,1H3,(H,35,41)(H,36,40)(H,37,38).
What are the key properties of N-(4-bromophenyl)-2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-1-(2-methoxyethyl)benzimidazole-5-carboxamide?
N-(4-bromophenyl)-2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-1-(2-methoxyethyl)benzimidazole-5-carboxamide has a molecular weight of 664.91 g/mol, XLogP of 7.05, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-1-(2-methoxyethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 46908543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).