[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone

C21H17F6N3O2 — CID 146096271

About [3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone

[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 146096271) has the molecular formula C21H17F6N3O2 and a molecular weight of 457.37 g/mol. Its IUPAC name is [3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
• PubChem CID: 146096271
• Molecular Formula: C21H17F6N3O2
• Molecular Weight: 457.37 g/mol
• Exact Mass: 457.12
• IUPAC Name: [3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
• SMILES: Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCCC(C(F)(F)F)C3)c12
• InChI: InChI=1S/C21H17F6N3O2/c1-11-17-15(19(31)30-7-3-6-14(10-30)21(25,26)27)9-16(28-18(17)32-29-11)12-4-2-5-13(8-12)20(22,23)24/h2,4-5,8-9,14H,3,6-7,10H2,1H3
• InChIKey: QVGGZQUCMLTMLZ-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 59.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.37
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?

The IUPAC name of [3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone (CID 146096271) is [3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone.

What is the SMILES notation for [3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?

The canonical SMILES for [3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone is Cc1noc2nc(-c3cccc(C(F)(F)F)c3)cc(C(=O)N3CCCC(C(F)(F)F)C3)c12.

What is the InChIKey of [3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?

The InChIKey is QVGGZQUCMLTMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3O2/c1-11-17-15(19(31)30-7-3-6-14(10-30)21(25,26)27)9-16(28-18(17)32-29-11)12-4-2-5-13(8-12)20(22,23)24/h2,4-5,8-9,14H,3,6-7,10H2,1H3.

What are the key properties of [3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?

[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 457.37 g/mol, XLogP of 5.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 146096271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).