2-(4-bromo-N-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]anilino)-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid

C30H28BrClF3N5O3 — CID 123842277

IUPAC2-(4-bromo-N-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]anilino)-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid
SMILESCN(C)CCn1c(N(c2ccc(Br)cc2)c2cc(CNC(=O)C3(C(F)(F)F)CC3)ccc2Cl)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C30H28BrClF3N5O3/c1-38(2)13-14-39-24-10-4-19(26(41)42)16-23(24)37-28(39)40(21-7-5-20(31)6-8-21)25-15-18(3-9-22(25)32)17-36-27(43)29(11-12-29)30(33,34)35/h3-10,15-16H,11-14,17H2,1-2H3,(H,36,43)(H,41,42)
InChIKeyBKWJUCRITYOZDD-UHFFFAOYSA-N
MW678.94 g/mol
LogP7.14
Rot. Bonds10

About 2-(4-bromo-N-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]anilino)-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid

2-(4-bromo-N-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]anilino)-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid (PubChem CID 123842277) has the molecular formula C30H28BrClF3N5O3 and a molecular weight of 678.94 g/mol. Its IUPAC name is 2-(4-bromo-N-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]anilino)-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-N-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]anilino)-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid
PubChem CID123842277
Molecular FormulaC30H28BrClF3N5O3
Molecular Weight678.94 g/mol
Exact Mass677.10
IUPAC Name2-(4-bromo-N-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]anilino)-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid
SMILESCN(C)CCn1c(N(c2ccc(Br)cc2)c2cc(CNC(=O)C3(C(F)(F)F)CC3)ccc2Cl)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C30H28BrClF3N5O3/c1-38(2)13-14-39-24-10-4-19(26(41)42)16-23(24)37-28(39)40(21-7-5-20(31)6-8-21)25-15-18(3-9-22(25)32)17-36-27(43)29(11-12-29)30(33,34)35/h3-10,15-16H,11-14,17H2,1-2H3,(H,36,43)(H,41,42)
InChIKeyBKWJUCRITYOZDD-UHFFFAOYSA-N
XLogP7.14
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.94
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(4-bromo-N-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]anilino)-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid with MolForge

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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
N-[[4-chloro-3-[[5-chloro-1-[2-(dimethylamino)ethyl]-6-(4-methylpiperidin-1-yl)benzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 161040075
N-(4-bromophenyl)-2-[2-chloro-5-[[(4,4-difluoro-1-methylcyclohexanecarbonyl)amino]methyl]anilino]-1-methylbenzimidazole-5-carboxamide
CID 46908153
N-[[4-chloro-3-[[5-chloro-6-(4-ethylpiperazin-1-yl)-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 146838889
2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]benzoyl chloride
CID 118466515
N-[(3-bromophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 166513730
N-[[4-chloro-3-[[5-chloro-6-[4-(4-fluorophenyl)piperidin-1-yl]-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 148594219
N-[[4-chloro-3-[[9-chloro-5-methyl-8-[4-(trifluoromethyl)piperidin-1-yl]-3,5-diazatricyclo[6.1.1.02,6]deca-1,3,6-trien-4-yl]amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 89284750
2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-(4,4-difluorocyclohexyl)-3H-benzimidazole-5-carboxamide
CID 89035301
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
N-[[4-chloro-3-[(6-chloro-5-morpholin-4-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 67975149
CID 175926008
CID 175926008

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-N-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]anilino)-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4-bromo-N-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]anilino)-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid (CID 123842277) is 2-(4-bromo-N-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]anilino)-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-N-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]anilino)-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4-bromo-N-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]anilino)-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid is CN(C)CCn1c(N(c2ccc(Br)cc2)c2cc(CNC(=O)C3(C(F)(F)F)CC3)ccc2Cl)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-(4-bromo-N-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]anilino)-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid?
The InChIKey is BKWJUCRITYOZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28BrClF3N5O3/c1-38(2)13-14-39-24-10-4-19(26(41)42)16-23(24)37-28(39)40(21-7-5-20(31)6-8-21)25-15-18(3-9-22(25)32)17-36-27(43)29(11-12-29)30(33,34)35/h3-10,15-16H,11-14,17H2,1-2H3,(H,36,43)(H,41,42).
What are the key properties of 2-(4-bromo-N-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]anilino)-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid?
2-(4-bromo-N-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]anilino)-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 678.94 g/mol, XLogP of 7.14, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-N-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]anilino)-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 123842277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).