4-[1-hydroxy-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid

C27H28F3N3O3 — CID 73058378

IUPAC4-[1-hydroxy-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(C(C)(O)C3CCC(C(=O)O)CC3)cc2)c1
InChIInChI=1S/C27H28F3N3O3/c1-16-13-19(15-22(14-16)32-25-31-12-11-23(33-25)27(28,29)30)17-3-7-20(8-4-17)26(2,36)21-9-5-18(6-10-21)24(34)35/h3-4,7-8,11-15,18,21,36H,5-6,9-10H2,1-2H3,(H,34,35)(H,31,32,33)
InChIKeyLIXCIZJWIUWNLJ-UHFFFAOYSA-N
MW499.53 g/mol
LogP6.31
Rot. Bonds6

About 4-[1-hydroxy-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid

4-[1-hydroxy-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 73058378) has the molecular formula C27H28F3N3O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is 4-[1-hydroxy-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-hydroxy-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid
PubChem CID73058378
Molecular FormulaC27H28F3N3O3
Molecular Weight499.53 g/mol
Exact Mass499.21
IUPAC Name4-[1-hydroxy-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(C(C)(O)C3CCC(C(=O)O)CC3)cc2)c1
InChIInChI=1S/C27H28F3N3O3/c1-16-13-19(15-22(14-16)32-25-31-12-11-23(33-25)27(28,29)30)17-3-7-20(8-4-17)26(2,36)21-9-5-18(6-10-21)24(34)35/h3-4,7-8,11-15,18,21,36H,5-6,9-10H2,1-2H3,(H,34,35)(H,31,32,33)
InChIKeyLIXCIZJWIUWNLJ-UHFFFAOYSA-N
XLogP6.31
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[1-hydroxy-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-hydroxy-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid (CID 73058378) is 4-[1-hydroxy-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-hydroxy-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-hydroxy-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(C(C)(O)C3CCC(C(=O)O)CC3)cc2)c1.
What is the InChIKey of 4-[1-hydroxy-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is LIXCIZJWIUWNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O3/c1-16-13-19(15-22(14-16)32-25-31-12-11-23(33-25)27(28,29)30)17-3-7-20(8-4-17)26(2,36)21-9-5-18(6-10-21)24(34)35/h3-4,7-8,11-15,18,21,36H,5-6,9-10H2,1-2H3,(H,34,35)(H,31,32,33).
What are the key properties of 4-[1-hydroxy-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid?
4-[1-hydroxy-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 499.53 g/mol, XLogP of 6.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 73058378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).