N-[2-(4-formylpiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C23H23F3N4O4 — CID 155438510

About N-[2-(4-formylpiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-(4-formylpiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 155438510) has the molecular formula C23H23F3N4O4 and a molecular weight of 476.46 g/mol. Its IUPAC name is N-[2-(4-formylpiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-formylpiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 155438510
• Molecular Formula: C23H23F3N4O4
• Molecular Weight: 476.46 g/mol
• Exact Mass: 476.17
• IUPAC Name: N-[2-(4-formylpiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CC(C)(O)c1cc2nc(N3CCC(C=O)CC3)oc2cc1NC(=O)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C23H23F3N4O4/c1-22(2,33)14-10-17-18(34-21(29-17)30-8-6-13(12-31)7-9-30)11-16(14)28-20(32)15-4-3-5-19(27-15)23(24,25)26/h3-5,10-13,33H,6-9H2,1-2H3,(H,28,32)
• InChIKey: WWSIXKOASDGBGR-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 108.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.46
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-formylpiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-(4-formylpiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 155438510) is N-[2-(4-formylpiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-(4-formylpiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-(4-formylpiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CC(C)(O)c1cc2nc(N3CCC(C=O)CC3)oc2cc1NC(=O)c1cccc(C(F)(F)F)n1.

What is the InChIKey of N-[2-(4-formylpiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is WWSIXKOASDGBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4/c1-22(2,33)14-10-17-18(34-21(29-17)30-8-6-13(12-31)7-9-30)11-16(14)28-20(32)15-4-3-5-19(27-15)23(24,25)26/h3-5,10-13,33H,6-9H2,1-2H3,(H,28,32).

What are the key properties of N-[2-(4-formylpiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[2-(4-formylpiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 476.46 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-formylpiperidin-1-yl)-5-(2-hydroxypropan-2-yl)-1,3-benzoxazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 155438510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).