2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-N-(cyclopropylmethyl)-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide

C27H26ClF5N4O3 — CID 149332706

IUPAC2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-N-(cyclopropylmethyl)-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide
SMILESO=C(NCC1CC1)c1cc2[nH]c(Cc3cc(CNC(=O)C4(C(F)(F)F)CC4)ccc3Cl)nc2cc1OCC(F)F
InChIInChI=1S/C27H26ClF5N4O3/c28-18-4-3-15(12-35-25(39)26(5-6-26)27(31,32)33)7-16(18)8-23-36-19-9-17(24(38)34-11-14-1-2-14)21(10-20(19)37-23)40-13-22(29)30/h3-4,7,9-10,14,22H,1-2,5-6,8,11-13H2,(H,34,38)(H,35,39)(H,36,37)
InChIKeyYCQAKYPUOAHESK-UHFFFAOYSA-N
MW584.97 g/mol
LogP5.55
Rot. Bonds11

About 2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-N-(cyclopropylmethyl)-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide

2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-N-(cyclopropylmethyl)-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide (PubChem CID 149332706) has the molecular formula C27H26ClF5N4O3 and a molecular weight of 584.97 g/mol. Its IUPAC name is 2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-N-(cyclopropylmethyl)-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-N-(cyclopropylmethyl)-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide
PubChem CID149332706
Molecular FormulaC27H26ClF5N4O3
Molecular Weight584.97 g/mol
Exact Mass584.16
IUPAC Name2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-N-(cyclopropylmethyl)-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide
SMILESO=C(NCC1CC1)c1cc2[nH]c(Cc3cc(CNC(=O)C4(C(F)(F)F)CC4)ccc3Cl)nc2cc1OCC(F)F
InChIInChI=1S/C27H26ClF5N4O3/c28-18-4-3-15(12-35-25(39)26(5-6-26)27(31,32)33)7-16(18)8-23-36-19-9-17(24(38)34-11-14-1-2-14)21(10-20(19)37-23)40-13-22(29)30/h3-4,7,9-10,14,22H,1-2,5-6,8,11-13H2,(H,34,38)(H,35,39)(H,36,37)
InChIKeyYCQAKYPUOAHESK-UHFFFAOYSA-N
XLogP5.55
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.97
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-N-(cyclopropylmethyl)-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide with MolForge

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Related Compounds

Vipoglanstat
CID 56649447
N-(3-Chloro-4-fluoro-phenyl)-2-{2,6-dichloro-3-[(2,2-dimethyl-propionylamino)-methyl]-phenylamino}-6-(2-fluoroethoxy)-1-methyl-1H-benzimidazole-5-carboxylic acid amide
CID 86669641
2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-(cyclopropylmethyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 46908258
N-(4-Bromo-phenyl)-2-(2-chloro-5-{[(tert-butylcarbonyl)-amino]-methyl}-phenylamino)-6-(2,2-difluoro-ethoxy)-1-methyl-1H-benzimidazole-5-carboxylic acid amide
CID 46908736
N-(4-chloro-2-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 56837793
N-(cyclopentylmethyl)-2-(2,6-dichloroanilino)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
CID 56969373
2-(2-chloro-6-fluoroanilino)-N-(cyclohexylmethyl)-7-methyl-3H-furo[3,2-e]benzimidazole-5-carboxamide
CID 56969375
2-(2,6-dichloroanilino)-7,7-dimethyl-N-(2,2,2-trifluoroethyl)-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
CID 56969601
2-(2,6-dichloroanilino)-7,7-dimethyl-N-[2-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
CID 56969811
2-(2,6-dichloroanilino)-N-(2,6-difluorophenyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
CID 56970017
2-(2,6-dichloroanilino)-N-(4,4-difluorocyclohexyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
CID 56970021
2-[(2-chloro-6-fluorophenyl)amino]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-7,8-dihydro-1H-furo[3,2-e]benzimidazole-5-carboxamide
CID 56970444

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-N-(cyclopropylmethyl)-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-N-(cyclopropylmethyl)-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide (CID 149332706) is 2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-N-(cyclopropylmethyl)-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-N-(cyclopropylmethyl)-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-N-(cyclopropylmethyl)-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide is O=C(NCC1CC1)c1cc2[nH]c(Cc3cc(CNC(=O)C4(C(F)(F)F)CC4)ccc3Cl)nc2cc1OCC(F)F.
What is the InChIKey of 2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-N-(cyclopropylmethyl)-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide?
The InChIKey is YCQAKYPUOAHESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF5N4O3/c28-18-4-3-15(12-35-25(39)26(5-6-26)27(31,32)33)7-16(18)8-23-36-19-9-17(24(38)34-11-14-1-2-14)21(10-20(19)37-23)40-13-22(29)30/h3-4,7,9-10,14,22H,1-2,5-6,8,11-13H2,(H,34,38)(H,35,39)(H,36,37).
What are the key properties of 2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-N-(cyclopropylmethyl)-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide?
2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-N-(cyclopropylmethyl)-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide has a molecular weight of 584.97 g/mol, XLogP of 5.55, 11 rotatable bonds, 3 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]phenyl]methyl]-N-(cyclopropylmethyl)-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 149332706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).