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

C26H25F3N6O4 — CID 50925338

About (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid (PubChem CID 50925338) has the molecular formula C26H25F3N6O4 and a molecular weight of 542.52 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid
• PubChem CID: 50925338
• Molecular Formula: C26H25F3N6O4
• Molecular Weight: 542.52 g/mol
• Exact Mass: 542.19
• IUPAC Name: (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid
• SMILES: Cc1ccc(-n2ncc(-c3nc(-c4ccc([C@H](O)CN5CCC[C@H](C(=O)O)C5)cc4)no3)c2C(F)(F)F)nc1
• InChI: InChI=1S/C26H25F3N6O4/c1-15-4-9-21(30-11-15)35-22(26(27,28)29)19(12-31-35)24-32-23(33-39-24)17-7-5-16(6-8-17)20(36)14-34-10-2-3-18(13-34)25(37)38/h4-9,11-12,18,20,36H,2-3,10,13-14H2,1H3,(H,37,38)/t18-,20+/m0/s1
• InChIKey: CHEHHINOCGQWKO-AZUAARDMSA-N
• XLogP: 4.14
• TPSA: 130.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.52
LogP ≤ 5	4.14
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-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid (CID 50925338) is (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid is Cc1ccc(-n2ncc(-c3nc(-c4ccc([C@H](O)CN5CCC[C@H](C(=O)O)C5)cc4)no3)c2C(F)(F)F)nc1.

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

The InChIKey is CHEHHINOCGQWKO-AZUAARDMSA-N. The full InChI is InChI=1S/C26H25F3N6O4/c1-15-4-9-21(30-11-15)35-22(26(27,28)29)19(12-31-35)24-32-23(33-39-24)17-7-5-16(6-8-17)20(36)14-34-10-2-3-18(13-34)25(37)38/h4-9,11-12,18,20,36H,2-3,10,13-14H2,1H3,(H,37,38)/t18-,20+/m0/s1.

What are the key properties of (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(5-methyl-2-pyridinyl)-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-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid has a molecular weight of 542.52 g/mol, XLogP of 4.14, 7 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-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 50925338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).