N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

C27H23BrClF4N5O3 — CID 46908544

IUPACN-(4-bromophenyl)-2-[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2cc(CNC(=O)C(C)(F)F)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21
InChIInChI=1S/C27H23BrClF4N5O3/c1-27(32,33)25(40)34-12-14-3-8-18(29)19(9-14)36-26-37-20-10-17(24(39)35-16-6-4-15(28)5-7-16)22(41-13-23(30)31)11-21(20)38(26)2/h3-11,23H,12-13H2,1-2H3,(H,34,40)(H,35,39)(H,36,37)
InChIKeyLMPOJQJHOWTCLR-UHFFFAOYSA-N
MW656.86 g/mol
LogP6.90
Rot. Bonds10

About N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide

N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 46908544) has the molecular formula C27H23BrClF4N5O3 and a molecular weight of 656.86 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
PubChem CID46908544
Molecular FormulaC27H23BrClF4N5O3
Molecular Weight656.86 g/mol
Exact Mass655.06
IUPAC NameN-(4-bromophenyl)-2-[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Nc2cc(CNC(=O)C(C)(F)F)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21
InChIInChI=1S/C27H23BrClF4N5O3/c1-27(32,33)25(40)34-12-14-3-8-18(29)19(9-14)36-26-37-20-10-17(24(39)35-16-6-4-15(28)5-7-16)22(41-13-23(30)31)11-21(20)38(26)2/h3-11,23H,12-13H2,1-2H3,(H,34,40)(H,35,39)(H,36,37)
InChIKeyLMPOJQJHOWTCLR-UHFFFAOYSA-N
XLogP6.90
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.86
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(acetamidomethyl)-2-chloroanilino]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 46908737
N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxamide
CID 59529815
N-benzyl-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 88860613
N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]benzimidazole-5-carboxamide
CID 137477284
N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide
CID 56839973
N-(4-bromophenyl)-2-[[5-[(tert-butylsulfinylamino)methyl]-2-chlorophenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 158546499
2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxylic acid
CID 123723505
N-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methylbenzimidazole-5-carboxamide
CID 161002577
N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide
CID 123488994
2-[6-chloro-3-[(2,2-dimethylpropanoylamino)methyl]-2-fluoroanilino]-6-(2,2-difluoroethoxy)-1-methyl-N-(2,2,2-trifluoroethyl)benzimidazole-5-carboxamide
CID 56839528
6-(2,2-difluoroethoxy)-2-[5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)anilino]-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]benzimidazole-5-carboxamide
CID 46909028
N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)pyridine-3-carboxamide
CID 86658672

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 46908544) is N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is Cn1c(Nc2cc(CNC(=O)C(C)(F)F)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21.
What is the InChIKey of N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The InChIKey is LMPOJQJHOWTCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrClF4N5O3/c1-27(32,33)25(40)34-12-14-3-8-18(29)19(9-14)36-26-37-20-10-17(24(39)35-16-6-4-15(28)5-7-16)22(41-13-23(30)31)11-21(20)38(26)2/h3-11,23H,12-13H2,1-2H3,(H,34,40)(H,35,39)(H,36,37).
What are the key properties of N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 656.86 g/mol, XLogP of 6.90, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 46908544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).