2-[bis(2-hydroxyethyl)amino]-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride

C27H26Cl2F3N5O4 — CID 90314116

IUPAC2-[bis(2-hydroxyethyl)amino]-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride
SMILESCc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(N(CCO)CCO)nc12.Cl
InChIInChI=1S/C27H25ClF3N5O4.ClH/c1-15-20(28)7-4-8-21(15)33-25(40)18-13-16(32-24(39)17-5-2-3-6-19(17)27(29,30)31)14-22-23(18)35-26(34-22)36(9-11-37)10-12-38;/h2-8,13-14,37-38H,9-12H2,1H3,(H,32,39)(H,33,40)(H,34,35);1H
InChIKeyZTWBVTNOCDLXEM-UHFFFAOYSA-N
MW612.44 g/mol
LogP5.26
Rot. Bonds9

About 2-[bis(2-hydroxyethyl)amino]-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride

2-[bis(2-hydroxyethyl)amino]-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride (PubChem CID 90314116) has the molecular formula C27H26Cl2F3N5O4 and a molecular weight of 612.44 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride
PubChem CID90314116
Molecular FormulaC27H26Cl2F3N5O4
Molecular Weight612.44 g/mol
Exact Mass611.13
IUPAC Name2-[bis(2-hydroxyethyl)amino]-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride
SMILESCc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(N(CCO)CCO)nc12.Cl
InChIInChI=1S/C27H25ClF3N5O4.ClH/c1-15-20(28)7-4-8-21(15)33-25(40)18-13-16(32-24(39)17-5-2-3-6-19(17)27(29,30)31)14-22-23(18)35-26(34-22)36(9-11-37)10-12-38;/h2-8,13-14,37-38H,9-12H2,1H3,(H,32,39)(H,33,40)(H,34,35);1H
InChIKeyZTWBVTNOCDLXEM-UHFFFAOYSA-N
XLogP5.26
TPSA130.58 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.44
LogP ≤ 55.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[bis(2-hydroxyethyl)amino]-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chloro-2-methylphenyl)-2-[2-(dimethylamino)ethylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride
CID 90229338
2-tert-butyl-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
CID 90229480
N-(3-chloro-2-methylphenyl)-2-[(2-methoxy-2-methylpropyl)amino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride
CID 90229528
N-(3-chloro-2-methylphenyl)-2-pyrrolidin-1-yl-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
CID 90243704
N-(3-chloro-2-methylphenyl)-2-cyclopentyl-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
CID 71267558
N-(3-chloro-2-methylphenyl)-2-(3-hydroxyazetidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride
CID 90229539
N-(3-chloro-2-methylphenyl)-2-(2-propan-2-yloxyethylamino)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
CID 71267506
N-(3-chloro-2-methylphenyl)-2-(1-methylcyclopropyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;toluene
CID 156540571
N-(3-chloro-2-methylphenyl)-2-[[(2R)-oxolan-2-yl]methylamino]-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride
CID 90229597
N-(3-chloro-2-methylphenyl)-2-(3-hydroxypyrrolidin-1-yl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide
CID 78058173
N-[7-[1-(3-chloro-2-methylanilino)ethenyl]-2-(1-methylcyclopropyl)-3H-benzimidazol-5-yl]-2-(trifluoromethyl)benzamide
CID 162563482
6-[[2,5-bis(trifluoromethyl)benzoyl]amino]-N-(3-chloro-2-methylphenyl)-2-(methoxymethyl)-1H-benzimidazole-4-carboxamide;hydrochloride
CID 71532204

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride (CID 90314116) is 2-[bis(2-hydroxyethyl)amino]-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride is Cc1c(Cl)cccc1NC(=O)c1cc(NC(=O)c2ccccc2C(F)(F)F)cc2[nH]c(N(CCO)CCO)nc12.Cl.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride?
The InChIKey is ZTWBVTNOCDLXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N5O4.ClH/c1-15-20(28)7-4-8-21(15)33-25(40)18-13-16(32-24(39)17-5-2-3-6-19(17)27(29,30)31)14-22-23(18)35-26(34-22)36(9-11-37)10-12-38;/h2-8,13-14,37-38H,9-12H2,1H3,(H,32,39)(H,33,40)(H,34,35);1H.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride?
2-[bis(2-hydroxyethyl)amino]-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride has a molecular weight of 612.44 g/mol, XLogP of 5.26, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]-N-(3-chloro-2-methylphenyl)-6-[[2-(trifluoromethyl)benzoyl]amino]-1H-benzimidazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 90314116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).