N-[4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide

C27H21F8N3O5 — CID 122362791

About N-[4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide

N-[4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide (PubChem CID 122362791) has the molecular formula C27H21F8N3O5 and a molecular weight of 619.47 g/mol. Its IUPAC name is N-[4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide
• PubChem CID: 122362791
• Molecular Formula: C27H21F8N3O5
• Molecular Weight: 619.47 g/mol
• Exact Mass: 619.14
• IUPAC Name: N-[4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide
• SMILES: O=C1NC(c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)CC(c2ccc(OC(F)F)cc2)=C1NC(=O)c1ccno1
• InChI: InChI=1S/C27H21F8N3O5/c28-24(29)42-18-6-2-15(3-7-18)19-14-25(27(33,34)35,38-23(40)21(19)37-22(39)20-10-12-36-43-20)16-4-8-17(9-5-16)41-13-1-11-26(30,31)32/h2-10,12,24H,1,11,13-14H2,(H,37,39)(H,38,40)
• InChIKey: VHZACUWGFFQUQN-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 102.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.47
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
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-[4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide (CID 122362791) is N-[4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide is O=C1NC(c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)CC(c2ccc(OC(F)F)cc2)=C1NC(=O)c1ccno1.

What is the InChIKey of N-[4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide?

The InChIKey is VHZACUWGFFQUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F8N3O5/c28-24(29)42-18-6-2-15(3-7-18)19-14-25(27(33,34)35,38-23(40)21(19)37-22(39)20-10-12-36-43-20)16-4-8-17(9-5-16)41-13-1-11-26(30,31)32/h2-10,12,24H,1,11,13-14H2,(H,37,39)(H,38,40).

What are the key properties of N-[4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide?

N-[4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 619.47 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(difluoromethoxy)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-5-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 122362791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).