3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(4-chlorophenyl)methyl]imidazole-4-carboxamide

C25H16ClF6N3O — CID 46103141

IUPAC3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(4-chlorophenyl)methyl]imidazole-4-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cncn1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H16ClF6N3O/c26-20-5-1-15(2-6-20)12-34-23(36)22-13-33-14-35(22)21-7-3-16(4-8-21)17-9-18(24(27,28)29)11-19(10-17)25(30,31)32/h1-11,13-14H,12H2,(H,34,36)
InChIKeyPDOKTGIXVRGAPT-UHFFFAOYSA-N
MW523.86 g/mol
LogP7.16
Rot. Bonds5

About 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(4-chlorophenyl)methyl]imidazole-4-carboxamide

3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(4-chlorophenyl)methyl]imidazole-4-carboxamide (PubChem CID 46103141) has the molecular formula C25H16ClF6N3O and a molecular weight of 523.86 g/mol. Its IUPAC name is 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(4-chlorophenyl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(4-chlorophenyl)methyl]imidazole-4-carboxamide
PubChem CID46103141
Molecular FormulaC25H16ClF6N3O
Molecular Weight523.86 g/mol
Exact Mass523.09
IUPAC Name3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(4-chlorophenyl)methyl]imidazole-4-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cncn1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H16ClF6N3O/c26-20-5-1-15(2-6-20)12-34-23(36)22-13-33-14-35(22)21-7-3-16(4-8-21)17-9-18(24(27,28)29)11-19(10-17)25(30,31)32/h1-11,13-14H,12H2,(H,34,36)
InChIKeyPDOKTGIXVRGAPT-UHFFFAOYSA-N
XLogP7.16
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.86
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(4-chlorophenyl)methyl]imidazole-4-carboxamide?
The IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(4-chlorophenyl)methyl]imidazole-4-carboxamide (CID 46103141) is 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(4-chlorophenyl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(4-chlorophenyl)methyl]imidazole-4-carboxamide?
The canonical SMILES for 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(4-chlorophenyl)methyl]imidazole-4-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cncn1-c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(4-chlorophenyl)methyl]imidazole-4-carboxamide?
The InChIKey is PDOKTGIXVRGAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF6N3O/c26-20-5-1-15(2-6-20)12-34-23(36)22-13-33-14-35(22)21-7-3-16(4-8-21)17-9-18(24(27,28)29)11-19(10-17)25(30,31)32/h1-11,13-14H,12H2,(H,34,36).
What are the key properties of 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(4-chlorophenyl)methyl]imidazole-4-carboxamide?
3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(4-chlorophenyl)methyl]imidazole-4-carboxamide has a molecular weight of 523.86 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[(4-chlorophenyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 46103141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).