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

C27H30Cl2F3N5O — CID 146838889

IUPACN-[[4-chloro-3-[[5-chloro-6-(4-ethylpiperazin-1-yl)-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCCN1CCN(c2cc3c(cc2Cl)nc(Cc2cc(CNC(=O)C4(C(F)(F)F)CC4)ccc2Cl)n3C)CC1
InChIInChI=1S/C27H30Cl2F3N5O/c1-3-36-8-10-37(11-9-36)22-15-23-21(14-20(22)29)34-24(35(23)2)13-18-12-17(4-5-19(18)28)16-33-25(38)26(6-7-26)27(30,31)32/h4-5,12,14-15H,3,6-11,13,16H2,1-2H3,(H,33,38)
InChIKeySFQQZEBZZUIYNF-UHFFFAOYSA-N
MW568.47 g/mol
LogP5.57
Rot. Bonds7

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

N-[[4-chloro-3-[[5-chloro-6-(4-ethylpiperazin-1-yl)-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 146838889) has the molecular formula C27H30Cl2F3N5O and a molecular weight of 568.47 g/mol. Its IUPAC name is N-[[4-chloro-3-[[5-chloro-6-(4-ethylpiperazin-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-ethylpiperazin-1-yl)-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID146838889
Molecular FormulaC27H30Cl2F3N5O
Molecular Weight568.47 g/mol
Exact Mass567.18
IUPAC NameN-[[4-chloro-3-[[5-chloro-6-(4-ethylpiperazin-1-yl)-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCCN1CCN(c2cc3c(cc2Cl)nc(Cc2cc(CNC(=O)C4(C(F)(F)F)CC4)ccc2Cl)n3C)CC1
InChIInChI=1S/C27H30Cl2F3N5O/c1-3-36-8-10-37(11-9-36)22-15-23-21(14-20(22)29)34-24(35(23)2)13-18-12-17(4-5-19(18)28)16-33-25(38)26(6-7-26)27(30,31)32/h4-5,12,14-15H,3,6-11,13,16H2,1-2H3,(H,33,38)
InChIKeySFQQZEBZZUIYNF-UHFFFAOYSA-N
XLogP5.57
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.47
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[4-chloro-3-[[5-chloro-6-(4-ethylpiperazin-1-yl)-1-methylbenzimidazol-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-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-[[3-[(1,5-dimethyl-6-morpholin-4-ylbenzimidazol-2-yl)amino]-4-methylphenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 163975370
N-[[4-chloro-3-[(6-chloro-5-morpholin-4-yl-1H-benzimidazol-2-yl)amino]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 67975149
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-chloro-3-[[5-(3-cyclobutylpropanoyl)-6-ethoxy-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-2,2-dimethylpropanamide
CID 147162369
2-(4-bromo-N-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]phenyl]anilino)-1-[2-(dimethylamino)ethyl]benzimidazole-5-carboxylic acid
CID 123842277
2-chloro-N-(1-propan-2-ylindazol-4-yl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]benzamide
CID 168967987
N-[(4-chloro-3-isothiocyanatophenyl)methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 86646336

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[[5-chloro-6-(4-ethylpiperazin-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-ethylpiperazin-1-yl)-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 146838889) is N-[[4-chloro-3-[[5-chloro-6-(4-ethylpiperazin-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-ethylpiperazin-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-ethylpiperazin-1-yl)-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is CCN1CCN(c2cc3c(cc2Cl)nc(Cc2cc(CNC(=O)C4(C(F)(F)F)CC4)ccc2Cl)n3C)CC1.
What is the InChIKey of N-[[4-chloro-3-[[5-chloro-6-(4-ethylpiperazin-1-yl)-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is SFQQZEBZZUIYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2F3N5O/c1-3-36-8-10-37(11-9-36)22-15-23-21(14-20(22)29)34-24(35(23)2)13-18-12-17(4-5-19(18)28)16-33-25(38)26(6-7-26)27(30,31)32/h4-5,12,14-15H,3,6-11,13,16H2,1-2H3,(H,33,38).
What are the key properties of N-[[4-chloro-3-[[5-chloro-6-(4-ethylpiperazin-1-yl)-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[[4-chloro-3-[[5-chloro-6-(4-ethylpiperazin-1-yl)-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 568.47 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[[5-chloro-6-(4-ethylpiperazin-1-yl)-1-methylbenzimidazol-2-yl]methyl]phenyl]methyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 146838889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).