3-[4-(4-butylphenyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide

C28H25ClF3N3O — CID 46081369

IUPAC3-[4-(4-butylphenyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
SMILESCCCCc1ccc(-c2ccc(-n3cncc3C(=O)NCc3cc(C(F)(F)F)ccc3Cl)cc2)cc1
InChIInChI=1S/C28H25ClF3N3O/c1-2-3-4-19-5-7-20(8-6-19)21-9-12-24(13-10-21)35-18-33-17-26(35)27(36)34-16-22-15-23(28(30,31)32)11-14-25(22)29/h5-15,17-18H,2-4,16H2,1H3,(H,34,36)
InChIKeyUNTQPFVXAJMSBS-UHFFFAOYSA-N
MW511.98 g/mol
LogP7.48
Rot. Bonds8

About 3-[4-(4-butylphenyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide

3-[4-(4-butylphenyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide (PubChem CID 46081369) has the molecular formula C28H25ClF3N3O and a molecular weight of 511.98 g/mol. Its IUPAC name is 3-[4-(4-butylphenyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-(4-butylphenyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
PubChem CID46081369
Molecular FormulaC28H25ClF3N3O
Molecular Weight511.98 g/mol
Exact Mass511.16
IUPAC Name3-[4-(4-butylphenyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide
SMILESCCCCc1ccc(-c2ccc(-n3cncc3C(=O)NCc3cc(C(F)(F)F)ccc3Cl)cc2)cc1
InChIInChI=1S/C28H25ClF3N3O/c1-2-3-4-19-5-7-20(8-6-19)21-9-12-24(13-10-21)35-18-33-17-26(35)27(36)34-16-22-15-23(28(30,31)32)11-14-25(22)29/h5-15,17-18H,2-4,16H2,1H3,(H,34,36)
InChIKeyUNTQPFVXAJMSBS-UHFFFAOYSA-N
XLogP7.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.98
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tipifarnib
CID 159324
R115777
CID 148193
Tipifarnib (S enantiomer)
CID 9935249
1-(3-Chlorophenyl)-4-[[3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]piperazin-2-one
CID 9914792
1-(3-Chlorophenyl)-4-[1-[3'-(trifluoromethyl)-4-biphenylylmethyl]-1H-imidazole-5-ylmethyl]piperazine-2-one
CID 9958470
2-[(2,6-dichlorophenyl)methyl]-N-[4-(trifluoromethyl)phenyl]-1H-imidazole-5-carboxamide
CID 10001816
1-(4-chlorophenyl)-N-cyclohexyl-2-(2,4-dichlorophenyl)-1H-imidazole-4-carboxamide
CID 11247889
1-(4-Chloro-phenyl)-2-(2,4-dichloro-phenyl)-5-methyl-1H-imidazole-4-carboxylic acid 4-trifluoromethyl-benzylamide
CID 11249677
6-[Amino-(4-chlorophenyl)-(3-methylimidazol-4-yl)methyl]-1-methyl-4-phenylquinolin-2-one
CID 21302375
N-cyclohexyl-2-(2,4-dichlorophenyl)-1-(4-fluorophenyl)-1H-imidazole-4-carboxamide
CID 21948995
1-(4-chlorophenyl)-N-cyclohexyl-2-phenyl-1H-imidazole-4-carboxamide
CID 22285546
2-(2-chlorophenyl)-1-(4-chlorophenyl)-N-cyclohexyl-1H-imidazole-4-carboxamide
CID 23398439

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-butylphenyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide?
The IUPAC name of 3-[4-(4-butylphenyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide (CID 46081369) is 3-[4-(4-butylphenyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-[4-(4-butylphenyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide?
The canonical SMILES for 3-[4-(4-butylphenyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide is CCCCc1ccc(-c2ccc(-n3cncc3C(=O)NCc3cc(C(F)(F)F)ccc3Cl)cc2)cc1.
What is the InChIKey of 3-[4-(4-butylphenyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide?
The InChIKey is UNTQPFVXAJMSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N3O/c1-2-3-4-19-5-7-20(8-6-19)21-9-12-24(13-10-21)35-18-33-17-26(35)27(36)34-16-22-15-23(28(30,31)32)11-14-25(22)29/h5-15,17-18H,2-4,16H2,1H3,(H,34,36).
What are the key properties of 3-[4-(4-butylphenyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide?
3-[4-(4-butylphenyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide has a molecular weight of 511.98 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-butylphenyl)phenyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxamide is sourced from PubChem (CID 46081369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).