(3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid

C27H26F3N5O5 — CID 67353425

About (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid

(3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid (PubChem CID 67353425) has the molecular formula C27H26F3N5O5 and a molecular weight of 557.53 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid
• PubChem CID: 67353425
• Molecular Formula: C27H26F3N5O5
• Molecular Weight: 557.53 g/mol
• Exact Mass: 557.19
• IUPAC Name: (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc(-n2ncc(-c3nc(-c4ccc([C@H](O)CN5CCC[C@H](C(=O)O)C5)cc4)no3)c2C(F)(F)F)cc1
• InChI: InChI=1S/C27H26F3N5O5/c1-39-20-10-8-19(9-11-20)35-23(27(28,29)30)21(13-31-35)25-32-24(33-40-25)17-6-4-16(5-7-17)22(36)15-34-12-2-3-18(14-34)26(37)38/h4-11,13,18,22,36H,2-3,12,14-15H2,1H3,(H,37,38)/t18-,22+/m0/s1
• InChIKey: AUCBHMIKXDZCKK-PGRDOPGGSA-N
• XLogP: 4.45
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.53
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid (CID 67353425) is (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid is COc1ccc(-n2ncc(-c3nc(-c4ccc([C@H](O)CN5CCC[C@H](C(=O)O)C5)cc4)no3)c2C(F)(F)F)cc1.

What is the InChIKey of (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid?

The InChIKey is AUCBHMIKXDZCKK-PGRDOPGGSA-N. The full InChI is InChI=1S/C27H26F3N5O5/c1-39-20-10-8-19(9-11-20)35-23(27(28,29)30)21(13-31-35)25-32-24(33-40-25)17-6-4-16(5-7-17)22(36)15-34-12-2-3-18(14-34)26(37)38/h4-11,13,18,22,36H,2-3,12,14-15H2,1H3,(H,37,38)/t18-,22+/m0/s1.

What are the key properties of (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid?

(3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid has a molecular weight of 557.53 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 67353425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).