(4S)-4-[(3S)-3-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one

C21H23F3N4O3 — CID 95849954

About (4S)-4-[(3S)-3-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one

(4S)-4-[(3S)-3-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one (PubChem CID 95849954) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is (4S)-4-[(3S)-3-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-[(3S)-3-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one
• PubChem CID: 95849954
• Molecular Formula: C21H23F3N4O3
• Molecular Weight: 436.43 g/mol
• Exact Mass: 436.17
• IUPAC Name: (4S)-4-[(3S)-3-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one
• SMILES: C=CCN1C[C@@H](C(=O)N2CCC[C@H](c3cc(C(F)(F)F)c4c(C)noc4n3)C2)CC1=O
• InChI: InChI=1S/C21H23F3N4O3/c1-3-6-27-11-14(8-17(27)29)20(30)28-7-4-5-13(10-28)16-9-15(21(22,23)24)18-12(2)26-31-19(18)25-16/h3,9,13-14H,1,4-8,10-11H2,2H3/t13-,14-/m0/s1
• InChIKey: BZPBOTFJDJGHOH-KBPBESRZSA-N
• XLogP: 3.29
• TPSA: 79.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.43
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(3S)-3-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one?

The IUPAC name of (4S)-4-[(3S)-3-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one (CID 95849954) is (4S)-4-[(3S)-3-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one.

What is the SMILES notation for (4S)-4-[(3S)-3-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one?

The canonical SMILES for (4S)-4-[(3S)-3-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one is C=CCN1C[C@@H](C(=O)N2CCC[C@H](c3cc(C(F)(F)F)c4c(C)noc4n3)C2)CC1=O.

What is the InChIKey of (4S)-4-[(3S)-3-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one?

The InChIKey is BZPBOTFJDJGHOH-KBPBESRZSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-3-6-27-11-14(8-17(27)29)20(30)28-7-4-5-13(10-28)16-9-15(21(22,23)24)18-12(2)26-31-19(18)25-16/h3,9,13-14H,1,4-8,10-11H2,2H3/t13-,14-/m0/s1.

What are the key properties of (4S)-4-[(3S)-3-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one?

(4S)-4-[(3S)-3-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one has a molecular weight of 436.43 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(3S)-3-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carbonyl]-1-prop-2-enylpyrrolidin-2-one is sourced from PubChem (CID 95849954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).