N-[[4-chloro-3-[[5-chloro-6-[4-(4-fluorophenyl)piperidin-1-yl]-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C32H30Cl2F4N4O — CID 148594219

IUPACN-[[4-chloro-3-[[5-chloro-6-[4-(4-fluorophenyl)piperidin-1-yl]-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCn1c(Cc2cc(CNC(=O)C3(C(F)(F)F)CC3)ccc2Cl)nc2cc(Cl)c(N3CCC(c4ccc(F)cc4)CC3)cc21
InChIInChI=1S/C32H30Cl2F4N4O/c1-41-28-17-27(42-12-8-21(9-13-42)20-3-5-23(35)6-4-20)25(34)16-26(28)40-29(41)15-22-14-19(2-7-24(22)33)18-39-30(43)31(10-11-31)32(36,37)38/h2-7,14,16-17,21H,8-13,15,18H2,1H3,(H,39,43)
InChIKeyNBGCHGQIDXDQBA-UHFFFAOYSA-N
MW633.52 g/mol
LogP7.95
Rot. Bonds7

About N-[[4-chloro-3-[[5-chloro-6-[4-(4-fluorophenyl)piperidin-1-yl]-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[[4-chloro-3-[[5-chloro-6-[4-(4-fluorophenyl)piperidin-1-yl]-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 148594219) has the molecular formula C32H30Cl2F4N4O and a molecular weight of 633.52 g/mol. Its IUPAC name is N-[[4-chloro-3-[[5-chloro-6-[4-(4-fluorophenyl)piperidin-1-yl]-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[[5-chloro-6-[4-(4-fluorophenyl)piperidin-1-yl]-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID148594219
Molecular FormulaC32H30Cl2F4N4O
Molecular Weight633.52 g/mol
Exact Mass632.17
IUPAC NameN-[[4-chloro-3-[[5-chloro-6-[4-(4-fluorophenyl)piperidin-1-yl]-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCn1c(Cc2cc(CNC(=O)C3(C(F)(F)F)CC3)ccc2Cl)nc2cc(Cl)c(N3CCC(c4ccc(F)cc4)CC3)cc21
InChIInChI=1S/C32H30Cl2F4N4O/c1-41-28-17-27(42-12-8-21(9-13-42)20-3-5-23(35)6-4-20)25(34)16-26(28)40-29(41)15-22-14-19(2-7-24(22)33)18-39-30(43)31(10-11-31)32(36,37)38/h2-7,14,16-17,21H,8-13,15,18H2,1H3,(H,39,43)
InChIKeyNBGCHGQIDXDQBA-UHFFFAOYSA-N
XLogP7.95
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.52
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-chloro-3-[[5-chloro-6-(4-ethylpiperazin-1-yl)-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 146838889
N-[[4-chloro-3-[[5-chloro-1-methyl-6-(3-methylpiperidin-1-yl)benzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 146797395
N-[[4-chloro-3-[[5-chloro-1-[2-(dimethylamino)ethyl]-6-(4-methylpiperidin-1-yl)benzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 161040075
N-[[4-chloro-3-[[5-chloro-1-methyl-6-[4-(4-methylphenyl)piperazin-1-yl]benzimidazol-2-yl]methyl]phenyl]methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
CID 153271798
N-[[4-chloro-3-[(6-chloro-5-morpholin-4-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 67975149
N-[[3-[(1,5-dimethyl-6-morpholin-4-ylbenzimidazol-2-yl)amino]-4-methylphenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 163975370
2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]benzoyl chloride
CID 118466515
2-[[5-(acetamidomethyl)-2-chlorophenyl]methyl]-N-(cyclohexylmethyl)-1-methylbenzimidazole-5-carboxamide
CID 159199211
N-(4-bromophenyl)-2-[[2-chloro-5-[[(2-chloro-6-fluorobenzoyl)amino]methyl]phenyl]methyl]-1-methylbenzimidazole-5-carboxamide
CID 158851042
N-[[4-chloro-3-[[5-chloro-1-methyl-6-[4-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-methylpropane-2-sulfonamide
CID 67960675
N-[[4-chloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 88538164
N-[[4-chloro-3-[[5-(3-cyclobutylpropanoyl)-6-ethoxy-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 147162369

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[[5-chloro-6-[4-(4-fluorophenyl)piperidin-1-yl]-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[[4-chloro-3-[[5-chloro-6-[4-(4-fluorophenyl)piperidin-1-yl]-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 148594219) is N-[[4-chloro-3-[[5-chloro-6-[4-(4-fluorophenyl)piperidin-1-yl]-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[4-chloro-3-[[5-chloro-6-[4-(4-fluorophenyl)piperidin-1-yl]-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[[4-chloro-3-[[5-chloro-6-[4-(4-fluorophenyl)piperidin-1-yl]-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is Cn1c(Cc2cc(CNC(=O)C3(C(F)(F)F)CC3)ccc2Cl)nc2cc(Cl)c(N3CCC(c4ccc(F)cc4)CC3)cc21.
What is the InChIKey of N-[[4-chloro-3-[[5-chloro-6-[4-(4-fluorophenyl)piperidin-1-yl]-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is NBGCHGQIDXDQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2F4N4O/c1-41-28-17-27(42-12-8-21(9-13-42)20-3-5-23(35)6-4-20)25(34)16-26(28)40-29(41)15-22-14-19(2-7-24(22)33)18-39-30(43)31(10-11-31)32(36,37)38/h2-7,14,16-17,21H,8-13,15,18H2,1H3,(H,39,43).
What are the key properties of N-[[4-chloro-3-[[5-chloro-6-[4-(4-fluorophenyl)piperidin-1-yl]-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[[4-chloro-3-[[5-chloro-6-[4-(4-fluorophenyl)piperidin-1-yl]-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 633.52 g/mol, XLogP of 7.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[[5-chloro-6-[4-(4-fluorophenyl)piperidin-1-yl]-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 148594219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).