N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-methyl-5-(3-methylsulfanylpropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C25H26F3N3O3S — CID 86630480

About N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-methyl-5-(3-methylsulfanylpropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-methyl-5-(3-methylsulfanylpropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 86630480) has the molecular formula C25H26F3N3O3S and a molecular weight of 505.56 g/mol. Its IUPAC name is N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-methyl-5-(3-methylsulfanylpropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-methyl-5-(3-methylsulfanylpropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 86630480
• Molecular Formula: C25H26F3N3O3S
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.16
• IUPAC Name: N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-methyl-5-(3-methylsulfanylpropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• SMILES: CSCCCc1cc(C(=O)NCc2cc(C3CC3)no2)c(=O)n(-c2cccc(C(F)(F)F)c2)c1C
• InChI: InChI=1S/C25H26F3N3O3S/c1-15-17(5-4-10-35-2)11-21(23(32)29-14-20-13-22(30-34-20)16-8-9-16)24(33)31(15)19-7-3-6-18(12-19)25(26,27)28/h3,6-7,11-13,16H,4-5,8-10,14H2,1-2H3,(H,29,32)
• InChIKey: BIOKBNGENGIPEK-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 77.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.56
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-methyl-5-(3-methylsulfanylpropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-methyl-5-(3-methylsulfanylpropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 86630480) is N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-methyl-5-(3-methylsulfanylpropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-methyl-5-(3-methylsulfanylpropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-methyl-5-(3-methylsulfanylpropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CSCCCc1cc(C(=O)NCc2cc(C3CC3)no2)c(=O)n(-c2cccc(C(F)(F)F)c2)c1C.

What is the InChIKey of N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-methyl-5-(3-methylsulfanylpropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The InChIKey is BIOKBNGENGIPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O3S/c1-15-17(5-4-10-35-2)11-21(23(32)29-14-20-13-22(30-34-20)16-8-9-16)24(33)31(15)19-7-3-6-18(12-19)25(26,27)28/h3,6-7,11-13,16H,4-5,8-10,14H2,1-2H3,(H,29,32).

What are the key properties of N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-methyl-5-(3-methylsulfanylpropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-methyl-5-(3-methylsulfanylpropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 505.56 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-cyclopropyl-1,2-oxazol-5-yl)methyl]-6-methyl-5-(3-methylsulfanylpropyl)-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 86630480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).