N-(4-bromophenyl)-2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide

C29H23BrClF5N4O3 — CID 162104480

IUPACN-(4-bromophenyl)-2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)c1cc2[nH]c(Cc3cc(CNC(=O)C4(C(F)(F)F)CC4)ccc3Cl)nc2cc1OCC(F)F
InChIInChI=1S/C29H23BrClF5N4O3/c30-17-2-4-18(5-3-17)38-26(41)19-11-21-22(12-23(19)43-14-24(32)33)40-25(39-21)10-16-9-15(1-6-20(16)31)13-37-27(42)28(7-8-28)29(34,35)36/h1-6,9,11-12,24H,7-8,10,13-14H2,(H,37,42)(H,38,41)(H,39,40)
InChIKeyZFHYNNVQERGQBE-UHFFFAOYSA-N
MW685.88 g/mol
LogP7.42
Rot. Bonds10

About N-(4-bromophenyl)-2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide

N-(4-bromophenyl)-2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide (PubChem CID 162104480) has the molecular formula C29H23BrClF5N4O3 and a molecular weight of 685.88 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide
PubChem CID162104480
Molecular FormulaC29H23BrClF5N4O3
Molecular Weight685.88 g/mol
Exact Mass684.06
IUPAC NameN-(4-bromophenyl)-2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)c1cc2[nH]c(Cc3cc(CNC(=O)C4(C(F)(F)F)CC4)ccc3Cl)nc2cc1OCC(F)F
InChIInChI=1S/C29H23BrClF5N4O3/c30-17-2-4-18(5-3-17)38-26(41)19-11-21-22(12-23(19)43-14-24(32)33)40-25(39-21)10-16-9-15(1-6-20(16)31)13-37-27(42)28(7-8-28)29(34,35)36/h1-6,9,11-12,24H,7-8,10,13-14H2,(H,37,42)(H,38,41)(H,39,40)
InChIKeyZFHYNNVQERGQBE-UHFFFAOYSA-N
XLogP7.42
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.88
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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
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)-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
2-[(2-Chloro-6-methylphenyl)amino]-N-[2-fluoro-5-(trifluoromethyl)phenyl]-7,7-dimethyl-7,8-dihydro-1H-furo[3,2-e]benzimidazole-5-carboxamide
CID 56970445
2-[(2-Chloro-6-fluorophenyl)amino]-7,7-dimethyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7,8-dihydro-1H-furo[3,2-e]benzimidazole-5-carboxamide
CID 56970656
2-((2-Chloro-6-fluorophenyl)amino)-N-(5-cyclopropyl-2-fluorophenyl)-7,7-dimethyl-7,8-dihydro-1H-benzofuro[4,5-d]imidazole-5-carboxamide
CID 56971113
2-[(2-chloro-6-fluorophenyl)amino]-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-7,8-dihydro-1H-furo[3,2-e]benzimidazole-5-carboxamide
CID 67502417

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(4-bromophenyl)-2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide (CID 162104480) is N-(4-bromophenyl)-2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide is O=C(Nc1ccc(Br)cc1)c1cc2[nH]c(Cc3cc(CNC(=O)C4(C(F)(F)F)CC4)ccc3Cl)nc2cc1OCC(F)F.
What is the InChIKey of N-(4-bromophenyl)-2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide?
The InChIKey is ZFHYNNVQERGQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrClF5N4O3/c30-17-2-4-18(5-3-17)38-26(41)19-11-21-22(12-23(19)43-14-24(32)33)40-25(39-21)10-16-9-15(1-6-20(16)31)13-37-27(42)28(7-8-28)29(34,35)36/h1-6,9,11-12,24H,7-8,10,13-14H2,(H,37,42)(H,38,41)(H,39,40).
What are the key properties of N-(4-bromophenyl)-2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide?
N-(4-bromophenyl)-2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide has a molecular weight of 685.88 g/mol, XLogP of 7.42, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 162104480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).