N-[[4-chloro-3-[[5-chloro-1-methyl-6-(3-methylpiperidin-1-yl)benzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C27H29Cl2F3N4O — CID 146797395

IUPACN-[[4-chloro-3-[[5-chloro-1-methyl-6-(3-methylpiperidin-1-yl)benzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC1CCCN(c2cc3c(cc2Cl)nc(Cc2cc(CNC(=O)C4(C(F)(F)F)CC4)ccc2Cl)n3C)C1
InChIInChI=1S/C27H29Cl2F3N4O/c1-16-4-3-9-36(15-16)22-13-23-21(12-20(22)29)34-24(35(23)2)11-18-10-17(5-6-19(18)28)14-33-25(37)26(7-8-26)27(30,31)32/h5-6,10,12-13,16H,3-4,7-9,11,14-15H2,1-2H3,(H,33,37)
InChIKeyRXDDUGFFISNBTJ-UHFFFAOYSA-N
MW553.46 g/mol
LogP6.67
Rot. Bonds6

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

N-[[4-chloro-3-[[5-chloro-1-methyl-6-(3-methylpiperidin-1-yl)benzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 146797395) has the molecular formula C27H29Cl2F3N4O and a molecular weight of 553.46 g/mol. Its IUPAC name is N-[[4-chloro-3-[[5-chloro-1-methyl-6-(3-methylpiperidin-1-yl)benzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[[5-chloro-1-methyl-6-(3-methylpiperidin-1-yl)benzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID146797395
Molecular FormulaC27H29Cl2F3N4O
Molecular Weight553.46 g/mol
Exact Mass552.17
IUPAC NameN-[[4-chloro-3-[[5-chloro-1-methyl-6-(3-methylpiperidin-1-yl)benzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC1CCCN(c2cc3c(cc2Cl)nc(Cc2cc(CNC(=O)C4(C(F)(F)F)CC4)ccc2Cl)n3C)C1
InChIInChI=1S/C27H29Cl2F3N4O/c1-16-4-3-9-36(15-16)22-13-23-21(12-20(22)29)34-24(35(23)2)11-18-10-17(5-6-19(18)28)14-33-25(37)26(7-8-26)27(30,31)32/h5-6,10,12-13,16H,3-4,7-9,11,14-15H2,1-2H3,(H,33,37)
InChIKeyRXDDUGFFISNBTJ-UHFFFAOYSA-N
XLogP6.67
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.46
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[4-chloro-3-[[5-chloro-1-methyl-6-(3-methylpiperidin-1-yl)benzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide with MolForge

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Related Compounds

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
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-[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-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 88538164
N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-2-(methylamino)acetamide
CID 88538193
N-[[3-[(1,5-dimethyl-6-morpholin-4-ylbenzimidazol-2-yl)amino]-4-methylphenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 163975370
tert-butyl N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]carbamate
CID 86674334
N-[[2,4-dichloro-3-[[5-chloro-1-methyl-6-[3-(trifluoromethyl)piperidin-1-yl]benzimidazol-2-yl]amino]phenyl]methyl]-3-iodocyclobutane-1-carboxamide
CID 162561004
N-[[4-chloro-3-[(6-chloro-5-morpholin-4-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 67975149
6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[[2,6-dichloro-3-[[(1-hydroxycyclopropanecarbonyl)amino]methyl]phenyl]methyl]-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide
CID 153241214
2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide
CID 149476720
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-1-methyl-6-(3-methylpiperidin-1-yl)benzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of 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) is N-[[4-chloro-3-[[5-chloro-1-methyl-6-(3-methylpiperidin-1-yl)benzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[4-chloro-3-[[5-chloro-1-methyl-6-(3-methylpiperidin-1-yl)benzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[[4-chloro-3-[[5-chloro-1-methyl-6-(3-methylpiperidin-1-yl)benzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is CC1CCCN(c2cc3c(cc2Cl)nc(Cc2cc(CNC(=O)C4(C(F)(F)F)CC4)ccc2Cl)n3C)C1.
What is the InChIKey of N-[[4-chloro-3-[[5-chloro-1-methyl-6-(3-methylpiperidin-1-yl)benzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is RXDDUGFFISNBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2F3N4O/c1-16-4-3-9-36(15-16)22-13-23-21(12-20(22)29)34-24(35(23)2)11-18-10-17(5-6-19(18)28)14-33-25(37)26(7-8-26)27(30,31)32/h5-6,10,12-13,16H,3-4,7-9,11,14-15H2,1-2H3,(H,33,37).
What are the key properties of N-[[4-chloro-3-[[5-chloro-1-methyl-6-(3-methylpiperidin-1-yl)benzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[[4-chloro-3-[[5-chloro-1-methyl-6-(3-methylpiperidin-1-yl)benzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 553.46 g/mol, XLogP of 6.67, 6 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-1-methyl-6-(3-methylpiperidin-1-yl)benzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 146797395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).