N-(4-bromophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

C30H29BrCl2F2N4O3 — CID 149198672

IUPACN-(4-bromophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Cc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21
InChIInChI=1S/C30H29BrCl2F2N4O3/c1-30(2,3)29(41)36-14-16-5-10-21(32)19(27(16)33)12-26-38-22-11-20(28(40)37-18-8-6-17(31)7-9-18)24(42-15-25(34)35)13-23(22)39(26)4/h5-11,13,25H,12,14-15H2,1-4H3,(H,36,41)(H,37,40)
InChIKeyXEGJDYNNLVGVKD-UHFFFAOYSA-N
MW682.39 g/mol
LogP7.79
Rot. Bonds9

About N-(4-bromophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

N-(4-bromophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 149198672) has the molecular formula C30H29BrCl2F2N4O3 and a molecular weight of 682.39 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
PubChem CID149198672
Molecular FormulaC30H29BrCl2F2N4O3
Molecular Weight682.39 g/mol
Exact Mass680.08
IUPAC NameN-(4-bromophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Cc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21
InChIInChI=1S/C30H29BrCl2F2N4O3/c1-30(2,3)29(41)36-14-16-5-10-21(32)19(27(16)33)12-26-38-22-11-20(28(40)37-18-8-6-17(31)7-9-18)24(42-15-25(34)35)13-23(22)39(26)4/h5-11,13,25H,12,14-15H2,1-4H3,(H,36,41)(H,37,40)
InChIKeyXEGJDYNNLVGVKD-UHFFFAOYSA-N
XLogP7.79
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.39
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(2-fluoro-4-methylphenyl)-1,7,7-trimethyl-7,8-dihydro-1H-benzofuro[4,5-d]imidazole-5-carboxamide
CID 56971116
2-((2-Chloro-6-fluorophenyl)amino)-1,7,7-trimethyl-N-(3-(trifluoromethyl)phenyl)-7,8-dihydro-1H-benzofuro[4,5-d]imidazole-5-carboxamide
CID 67503476
2-((2-Chloro-6-fluorophenyl)amino)-1,7,7-trimethyl-N-(4-(trifluoromethyl)phenyl)-7,8-dihydro-1H-benzofuro[4,5-d]imidazole-5-carboxamide
CID 67503518
2-(2,6-dichloroanilino)-7,7-dimethyl-N-(2,2,3,3,3-pentafluoropropyl)-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
CID 87424685
6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-N-(3-fluorophenyl)-1-methylbenzimidazole-5-carboxamide
CID 56839530

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(4-bromophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 149198672) is N-(4-bromophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is Cn1c(Cc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21.
What is the InChIKey of N-(4-bromophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The InChIKey is XEGJDYNNLVGVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrCl2F2N4O3/c1-30(2,3)29(41)36-14-16-5-10-21(32)19(27(16)33)12-26-38-22-11-20(28(40)37-18-8-6-17(31)7-9-18)24(42-15-25(34)35)13-23(22)39(26)4/h5-11,13,25H,12,14-15H2,1-4H3,(H,36,41)(H,37,40).
What are the key properties of N-(4-bromophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
N-(4-bromophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 682.39 g/mol, XLogP of 7.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 149198672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).