4-[(4-cyclohexylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid

C28H28F3NO3 — CID 67485718

IUPAC4-[(4-cyclohexylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccc(OC(F)(F)F)cc2)Cc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C28H28F3NO3/c29-28(30,31)35-26-16-8-21(9-17-26)19-32(25-14-12-24(13-15-25)27(33)34)18-20-6-10-23(11-7-20)22-4-2-1-3-5-22/h6-17,22H,1-5,18-19H2,(H,33,34)
InChIKeyRRKJXEBGEXAGRD-UHFFFAOYSA-N
MW483.53 g/mol
LogP7.54
Rot. Bonds8

About 4-[(4-cyclohexylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid

4-[(4-cyclohexylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid (PubChem CID 67485718) has the molecular formula C28H28F3NO3 and a molecular weight of 483.53 g/mol. Its IUPAC name is 4-[(4-cyclohexylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[(4-cyclohexylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid
PubChem CID67485718
Molecular FormulaC28H28F3NO3
Molecular Weight483.53 g/mol
Exact Mass483.20
IUPAC Name4-[(4-cyclohexylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid
SMILESO=C(O)c1ccc(N(Cc2ccc(OC(F)(F)F)cc2)Cc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C28H28F3NO3/c29-28(30,31)35-26-16-8-21(9-17-26)19-32(25-14-12-24(13-15-25)27(33)34)18-20-6-10-23(11-7-20)22-4-2-1-3-5-22/h6-17,22H,1-5,18-19H2,(H,33,34)
InChIKeyRRKJXEBGEXAGRD-UHFFFAOYSA-N
XLogP7.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(4-cyclohexylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-cyclohexylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoic acid
CID 23508825
4-[2-(4-cyclohexylphenoxy)ethoxy]benzoic acid
CID 22682606
(2R)-3-[[4-[[4-cyclohexyl-N-[[2-methyl-1-[4-(trifluoromethoxy)phenyl]propyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062630
4-[[4-cyclohexyl-N-[1-[4-(trifluoromethoxy)phenyl]propylcarbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549934
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
4-[[2-(4-cyclohexylphenoxy)acetyl]amino]benzoic acid
CID 17172239
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-cyclohexylbenzoate
CID 126565049
1-cyclopentyl-3-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 13201307
4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid
CID 101475742
cyclohexyl-[4-(trifluoromethoxy)phenyl]methanone
CID 114962182
(4-cyclohexylphenyl) 4-(2-phenylethyl)benzoate
CID 20724307
4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672619

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid?
The IUPAC name of 4-[(4-cyclohexylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid (CID 67485718) is 4-[(4-cyclohexylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid.
What is the SMILES notation for 4-[(4-cyclohexylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid?
The canonical SMILES for 4-[(4-cyclohexylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid is O=C(O)c1ccc(N(Cc2ccc(OC(F)(F)F)cc2)Cc2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[(4-cyclohexylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid?
The InChIKey is RRKJXEBGEXAGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO3/c29-28(30,31)35-26-16-8-21(9-17-26)19-32(25-14-12-24(13-15-25)27(33)34)18-20-6-10-23(11-7-20)22-4-2-1-3-5-22/h6-17,22H,1-5,18-19H2,(H,33,34).
What are the key properties of 4-[(4-cyclohexylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid?
4-[(4-cyclohexylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid has a molecular weight of 483.53 g/mol, XLogP of 7.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclohexylphenyl)methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]benzoic acid is sourced from PubChem (CID 67485718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).