(3S)-1-[2-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid

C30H34ClN3O4 — CID 66692861

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

(3S)-1-[2-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid (PubChem CID 66692861) has the molecular formula C30H34ClN3O4 and a molecular weight of 536.07 g/mol. Its IUPAC name is (3S)-1-[2-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[2-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid
• PubChem CID: 66692861
• Molecular Formula: C30H34ClN3O4
• Molecular Weight: 536.07 g/mol
• Exact Mass: 535.22
• IUPAC Name: (3S)-1-[2-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid
• SMILES: O=C(O)[C@H]1CCCN(CC(O)c2ccc(-c3noc(C=CC4(c5ccc(Cl)cc5)CCCCC4)n3)cc2)C1
• InChI: InChI=1S/C30H34ClN3O4/c31-25-12-10-24(11-13-25)30(15-2-1-3-16-30)17-14-27-32-28(33-38-27)22-8-6-21(7-9-22)26(35)20-34-18-4-5-23(19-34)29(36)37/h6-14,17,23,26,35H,1-5,15-16,18-20H2,(H,36,37)/t23-,26?/m0/s1
• InChIKey: MWVQVNMEOFRWBZ-ZZHFZYNASA-N
• XLogP: 6.14
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.07
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[2-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid (CID 66692861) is (3S)-1-[2-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[2-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[2-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(CC(O)c2ccc(-c3noc(C=CC4(c5ccc(Cl)cc5)CCCCC4)n3)cc2)C1.

What is the InChIKey of (3S)-1-[2-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid?

The InChIKey is MWVQVNMEOFRWBZ-ZZHFZYNASA-N. The full InChI is InChI=1S/C30H34ClN3O4/c31-25-12-10-24(11-13-25)30(15-2-1-3-16-30)17-14-27-32-28(33-38-27)22-8-6-21(7-9-22)26(35)20-34-18-4-5-23(19-34)29(36)37/h6-14,17,23,26,35H,1-5,15-16,18-20H2,(H,36,37)/t23-,26?/m0/s1.

What are the key properties of (3S)-1-[2-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid?

(3S)-1-[2-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid has a molecular weight of 536.07 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[2-[4-[5-[2-[1-(4-chlorophenyl)cyclohexyl]ethenyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 66692861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).