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

C28H24BrClF4N4O3 — CID 59529887

IUPACN-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Cc2cc(CNC(=O)C(C)(F)F)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21
InChIInChI=1S/C28H24BrClF4N4O3/c1-28(33,34)27(40)35-13-15-3-8-20(30)16(9-15)10-25-37-21-11-19(26(39)36-18-6-4-17(29)5-7-18)23(41-14-24(31)32)12-22(21)38(25)2/h3-9,11-12,24H,10,13-14H2,1-2H3,(H,35,40)(H,36,39)
InChIKeyWQQDTYZPOBIJBO-UHFFFAOYSA-N
MW655.87 g/mol
LogP6.75
Rot. Bonds10

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

N-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (PubChem CID 59529887) has the molecular formula C28H24BrClF4N4O3 and a molecular weight of 655.87 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
PubChem CID59529887
Molecular FormulaC28H24BrClF4N4O3
Molecular Weight655.87 g/mol
Exact Mass654.07
IUPAC NameN-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
SMILESCn1c(Cc2cc(CNC(=O)C(C)(F)F)ccc2Cl)nc2cc(C(=O)Nc3ccc(Br)cc3)c(OCC(F)F)cc21
InChIInChI=1S/C28H24BrClF4N4O3/c1-28(33,34)27(40)35-13-15-3-8-20(30)16(9-15)10-25-37-21-11-19(26(39)36-18-6-4-17(29)5-7-18)23(41-14-24(31)32)12-22(21)38(25)2/h3-9,11-12,24H,10,13-14H2,1-2H3,(H,35,40)(H,36,39)
InChIKeyWQQDTYZPOBIJBO-UHFFFAOYSA-N
XLogP6.75
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.87
LogP ≤ 56.75
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)-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)-N-(4-cyclopropylphenyl)-1,7,7-trimethyl-7,8-dihydro-1H-benzofuro[4,5-d]imidazole-5-carboxamide
CID 67503330
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-chloro-5-[(2,2-difluoropropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide (CID 59529887) is N-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]phenyl]methyl]-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]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is Cn1c(Cc2cc(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]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
The InChIKey is WQQDTYZPOBIJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrClF4N4O3/c1-28(33,34)27(40)35-13-15-3-8-20(30)16(9-15)10-25-37-21-11-19(26(39)36-18-6-4-17(29)5-7-18)23(41-14-24(31)32)12-22(21)38(25)2/h3-9,11-12,24H,10,13-14H2,1-2H3,(H,35,40)(H,36,39).
What are the key properties of N-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide?
N-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide has a molecular weight of 655.87 g/mol, XLogP of 6.75, 10 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-chloro-5-[(2,2-difluoropropanoylamino)methyl]phenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 59529887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).