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

C25H22F3N5O5 — CID 155513062

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

(3S)-1-[(2S)-2-hydroxy-2-[4-[5-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid (PubChem CID 155513062) has the molecular formula C25H22F3N5O5 and a molecular weight of 529.48 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-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-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid
• PubChem CID: 155513062
• Molecular Formula: C25H22F3N5O5
• Molecular Weight: 529.48 g/mol
• Exact Mass: 529.16
• IUPAC Name: (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid
• SMILES: O=C(O)[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4onc(-c5ccccn5)c4C(F)(F)F)n3)cc2)C1
• InChI: InChI=1S/C25H22F3N5O5/c26-25(27,28)19-20(17-5-1-2-10-29-17)31-37-21(19)23-30-22(32-38-23)15-8-6-14(7-9-15)18(34)13-33-11-3-4-16(12-33)24(35)36/h1-2,5-10,16,18,34H,3-4,11-13H2,(H,35,36)/t16-,18+/m0/s1
• InChIKey: SNDOUFIGQKTFES-FUHWJXTLSA-N
• XLogP: 4.30
• TPSA: 138.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.48
LogP ≤ 5	4.30
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-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-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-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid (CID 155513062) is (3S)-1-[(2S)-2-hydroxy-2-[4-[5-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-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-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-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-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4onc(-c5ccccn5)c4C(F)(F)F)n3)cc2)C1.

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

The InChIKey is SNDOUFIGQKTFES-FUHWJXTLSA-N. The full InChI is InChI=1S/C25H22F3N5O5/c26-25(27,28)19-20(17-5-1-2-10-29-17)31-37-21(19)23-30-22(32-38-23)15-8-6-14(7-9-15)18(34)13-33-11-3-4-16(12-33)24(35)36/h1-2,5-10,16,18,34H,3-4,11-13H2,(H,35,36)/t16-,18+/m0/s1.

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

(3S)-1-[(2S)-2-hydroxy-2-[4-[5-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid has a molecular weight of 529.48 g/mol, XLogP of 4.30, 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-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155513062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).