tert-butyl N-[[3-[[5-[(4-bromophenyl)carbamoyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]methyl]-4-chlorophenyl]methyl]carbamate

C30H30BrClF2N4O4 — CID 59529837

IUPACtert-butyl N-[[3-[[5-[(4-bromophenyl)carbamoyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]methyl]-4-chlorophenyl]methyl]carbamate
SMILESCn1c(Cc2cc(CNC(=O)OC(C)(C)C)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21
InChIInChI=1S/C30H30BrClF2N4O4/c1-30(2,3)42-29(40)35-15-17-5-10-22(32)18(11-17)12-27-37-23-13-21(28(39)36-20-8-6-19(31)7-9-20)25(41-16-26(33)34)14-24(23)38(27)4/h5-11,13-14,26H,12,15-16H2,1-4H3,(H,35,40)(H,36,39)
InChIKeyAEDKJMUWBXELGL-UHFFFAOYSA-N
MW663.95 g/mol
LogP7.50
Rot. Bonds9

About tert-butyl N-[[3-[[5-[(4-bromophenyl)carbamoyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]methyl]-4-chlorophenyl]methyl]carbamate

tert-butyl N-[[3-[[5-[(4-bromophenyl)carbamoyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]methyl]-4-chlorophenyl]methyl]carbamate (PubChem CID 59529837) has the molecular formula C30H30BrClF2N4O4 and a molecular weight of 663.95 g/mol. Its IUPAC name is tert-butyl N-[[3-[[5-[(4-bromophenyl)carbamoyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]methyl]-4-chlorophenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[5-[(4-bromophenyl)carbamoyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]methyl]-4-chlorophenyl]methyl]carbamate
PubChem CID59529837
Molecular FormulaC30H30BrClF2N4O4
Molecular Weight663.95 g/mol
Exact Mass662.11
IUPAC Nametert-butyl N-[[3-[[5-[(4-bromophenyl)carbamoyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]methyl]-4-chlorophenyl]methyl]carbamate
SMILESCn1c(Cc2cc(CNC(=O)OC(C)(C)C)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21
InChIInChI=1S/C30H30BrClF2N4O4/c1-30(2,3)42-29(40)35-15-17-5-10-22(32)18(11-17)12-27-37-23-13-21(28(39)36-20-8-6-19(31)7-9-20)25(41-16-26(33)34)14-24(23)38(27)4/h5-11,13-14,26H,12,15-16H2,1-4H3,(H,35,40)(H,36,39)
InChIKeyAEDKJMUWBXELGL-UHFFFAOYSA-N
XLogP7.50
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.95
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-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
6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-N-(3-fluorophenyl)-1-methylbenzimidazole-5-carboxamide
CID 56839530
2-[2,6-dichloro-3-[[(3,3-difluoroazetidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 56839753
2-[2,6-dichloro-3-[[(2-methylpyrrolidine-1-carbonyl)amino]methyl]anilino]-6-(2,2-difluoroethoxy)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 56839755
N-(3-chloro-4-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-1-methyl-6-(oxolan-3-yloxy)benzimidazole-5-carboxamide
CID 68052091

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[5-[(4-bromophenyl)carbamoyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]methyl]-4-chlorophenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[5-[(4-bromophenyl)carbamoyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]methyl]-4-chlorophenyl]methyl]carbamate (CID 59529837) is tert-butyl N-[[3-[[5-[(4-bromophenyl)carbamoyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]methyl]-4-chlorophenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[5-[(4-bromophenyl)carbamoyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]methyl]-4-chlorophenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[5-[(4-bromophenyl)carbamoyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]methyl]-4-chlorophenyl]methyl]carbamate is Cn1c(Cc2cc(CNC(=O)OC(C)(C)C)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21.
What is the InChIKey of tert-butyl N-[[3-[[5-[(4-bromophenyl)carbamoyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]methyl]-4-chlorophenyl]methyl]carbamate?
The InChIKey is AEDKJMUWBXELGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrClF2N4O4/c1-30(2,3)42-29(40)35-15-17-5-10-22(32)18(11-17)12-27-37-23-13-21(28(39)36-20-8-6-19(31)7-9-20)25(41-16-26(33)34)14-24(23)38(27)4/h5-11,13-14,26H,12,15-16H2,1-4H3,(H,35,40)(H,36,39).
What are the key properties of tert-butyl N-[[3-[[5-[(4-bromophenyl)carbamoyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]methyl]-4-chlorophenyl]methyl]carbamate?
tert-butyl N-[[3-[[5-[(4-bromophenyl)carbamoyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]methyl]-4-chlorophenyl]methyl]carbamate has a molecular weight of 663.95 g/mol, XLogP of 7.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[5-[(4-bromophenyl)carbamoyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazol-2-yl]methyl]-4-chlorophenyl]methyl]carbamate is sourced from PubChem (CID 59529837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).