1-[2-[4-[5-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid

C26H30F3N5O4 — CID 66955583

IUPAC1-[2-[4-[5-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CC(O)c2ccc(-c3noc(-c4cnn(C5CCCCC5)c4C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C26H30F3N5O4/c27-26(28,29)22-20(13-30-34(22)19-6-2-1-3-7-19)24-31-23(32-38-24)17-10-8-16(9-11-17)21(35)15-33-12-4-5-18(14-33)25(36)37/h8-11,13,18-19,21,35H,1-7,12,14-15H2,(H,36,37)
InChIKeySJYFMUOMOHKHBR-UHFFFAOYSA-N
MW533.55 g/mol
LogP4.95
Rot. Bonds7

About 1-[2-[4-[5-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid

1-[2-[4-[5-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid (PubChem CID 66955583) has the molecular formula C26H30F3N5O4 and a molecular weight of 533.55 g/mol. Its IUPAC name is 1-[2-[4-[5-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[4-[5-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid
PubChem CID66955583
Molecular FormulaC26H30F3N5O4
Molecular Weight533.55 g/mol
Exact Mass533.22
IUPAC Name1-[2-[4-[5-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CC(O)c2ccc(-c3noc(-c4cnn(C5CCCCC5)c4C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C26H30F3N5O4/c27-26(28,29)22-20(13-30-34(22)19-6-2-1-3-7-19)24-31-23(32-38-24)17-10-8-16(9-11-17)21(35)15-33-12-4-5-18(14-33)25(36)37/h8-11,13,18-19,21,35H,1-7,12,14-15H2,(H,36,37)
InChIKeySJYFMUOMOHKHBR-UHFFFAOYSA-N
XLogP4.95
TPSA117.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[2-[4-[5-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-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 1-[2-[4-[5-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[4-[5-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid (CID 66955583) is 1-[2-[4-[5-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[4-[5-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[4-[5-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(CC(O)c2ccc(-c3noc(-c4cnn(C5CCCCC5)c4C(F)(F)F)n3)cc2)C1.
What is the InChIKey of 1-[2-[4-[5-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid?
The InChIKey is SJYFMUOMOHKHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O4/c27-26(28,29)22-20(13-30-34(22)19-6-2-1-3-7-19)24-31-23(32-38-24)17-10-8-16(9-11-17)21(35)15-33-12-4-5-18(14-33)25(36)37/h8-11,13,18-19,21,35H,1-7,12,14-15H2,(H,36,37).
What are the key properties of 1-[2-[4-[5-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid?
1-[2-[4-[5-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid has a molecular weight of 533.55 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5-[1-cyclohexyl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 66955583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).