2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-(4,4-difluorocyclohexyl)-3H-benzimidazole-5-carboxamide

C26H25ClF5N5O2 — CID 89035301

IUPAC2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-(4,4-difluorocyclohexyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1ccc2nc(Nc3cc(CNC(=O)C4(C(F)(F)F)CC4)ccc3Cl)[nH]c2c1
InChIInChI=1S/C26H25ClF5N5O2/c27-17-3-1-14(13-33-22(39)24(9-10-24)26(30,31)32)11-19(17)36-23-35-18-4-2-15(12-20(18)37-23)21(38)34-16-5-7-25(28,29)8-6-16/h1-4,11-12,16H,5-10,13H2,(H,33,39)(H,34,38)(H2,35,36,37)
InChIKeyVBSLLEQGXNAGQD-UHFFFAOYSA-N
MW569.96 g/mol
LogP6.23
Rot. Bonds7

About 2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-(4,4-difluorocyclohexyl)-3H-benzimidazole-5-carboxamide

2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-(4,4-difluorocyclohexyl)-3H-benzimidazole-5-carboxamide (PubChem CID 89035301) has the molecular formula C26H25ClF5N5O2 and a molecular weight of 569.96 g/mol. Its IUPAC name is 2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-(4,4-difluorocyclohexyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-(4,4-difluorocyclohexyl)-3H-benzimidazole-5-carboxamide
PubChem CID89035301
Molecular FormulaC26H25ClF5N5O2
Molecular Weight569.96 g/mol
Exact Mass569.16
IUPAC Name2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-(4,4-difluorocyclohexyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1ccc2nc(Nc3cc(CNC(=O)C4(C(F)(F)F)CC4)ccc3Cl)[nH]c2c1
InChIInChI=1S/C26H25ClF5N5O2/c27-17-3-1-14(13-33-22(39)24(9-10-24)26(30,31)32)11-19(17)36-23-35-18-4-2-15(12-20(18)37-23)21(38)34-16-5-7-25(28,29)8-6-16/h1-4,11-12,16H,5-10,13H2,(H,33,39)(H,34,38)(H2,35,36,37)
InChIKeyVBSLLEQGXNAGQD-UHFFFAOYSA-N
XLogP6.23
TPSA98.91 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.96
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-chloro-3-[(6-chloro-5-morpholin-4-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 67975149
1-amino-N-[[4-chloro-3-[(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]cyclopropane-1-carboxamide
CID 67975108
2-(2,6-dichloroanilino)-N-[4-(trifluoromethyl)cyclohexyl]-3H-benzimidazole-5-carboxamide
CID 45137916
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
2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]benzoyl chloride
CID 118466515
N-(4-hydroxycyclohexyl)-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]-3H-benzimidazole-5-carboxamide
CID 123696153
2-(2,6-dichloroanilino)-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]-3H-benzimidazole-5-carboxamide
CID 67231867
N-[(3-bromophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 166513730
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,6-dichloroanilino)-3H-benzimidazole-5-carboxamide
CID 87318781
2-[(3,5-dichlorophenyl)methylamino]-3H-benzimidazole-5-carboxylic acid
CID 82564583
2-(4-bromo-N-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]anilino)-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid
CID 123842277
3-bromo-N-(4,4-difluorocyclohexyl)-4-(trifluoromethyl)benzamide
CID 176508179

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-(4,4-difluorocyclohexyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-(4,4-difluorocyclohexyl)-3H-benzimidazole-5-carboxamide (CID 89035301) is 2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-(4,4-difluorocyclohexyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-(4,4-difluorocyclohexyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-(4,4-difluorocyclohexyl)-3H-benzimidazole-5-carboxamide is O=C(NC1CCC(F)(F)CC1)c1ccc2nc(Nc3cc(CNC(=O)C4(C(F)(F)F)CC4)ccc3Cl)[nH]c2c1.
What is the InChIKey of 2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-(4,4-difluorocyclohexyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is VBSLLEQGXNAGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF5N5O2/c27-17-3-1-14(13-33-22(39)24(9-10-24)26(30,31)32)11-19(17)36-23-35-18-4-2-15(12-20(18)37-23)21(38)34-16-5-7-25(28,29)8-6-16/h1-4,11-12,16H,5-10,13H2,(H,33,39)(H,34,38)(H2,35,36,37).
What are the key properties of 2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-(4,4-difluorocyclohexyl)-3H-benzimidazole-5-carboxamide?
2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-(4,4-difluorocyclohexyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 569.96 g/mol, XLogP of 6.23, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-(4,4-difluorocyclohexyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 89035301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).