1-[5-fluoro-2-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide

C25H16F4N4O5S — CID 118864931

About 1-[5-fluoro-2-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide

1-[5-fluoro-2-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (PubChem CID 118864931) has the molecular formula C25H16F4N4O5S and a molecular weight of 560.49 g/mol. Its IUPAC name is 1-[5-fluoro-2-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide.

Molecular Properties

• Compound Name: 1-[5-fluoro-2-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
• PubChem CID: 118864931
• Molecular Formula: C25H16F4N4O5S
• Molecular Weight: 560.49 g/mol
• Exact Mass: 560.08
• IUPAC Name: 1-[5-fluoro-2-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide
• SMILES: COc1cc(-c2ccnc(C(F)(F)F)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21
• InChI: InChI=1S/C25H16F4N4O5S/c1-37-21-12-17(14-6-8-30-22(11-14)25(27,28)29)18(26)13-20(21)33-19-4-3-16(10-15(19)2-5-24(33)34)39(35,36)32-23-7-9-38-31-23/h2-13H,1H3,(H,31,32)
• InChIKey: IAYTUHTZUIMVNJ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 116.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.49
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?

The IUPAC name of 1-[5-fluoro-2-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide (CID 118864931) is 1-[5-fluoro-2-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide.

What is the SMILES notation for 1-[5-fluoro-2-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?

The canonical SMILES for 1-[5-fluoro-2-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is COc1cc(-c2ccnc(C(F)(F)F)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21.

What is the InChIKey of 1-[5-fluoro-2-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?

The InChIKey is IAYTUHTZUIMVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N4O5S/c1-37-21-12-17(14-6-8-30-22(11-14)25(27,28)29)18(26)13-20(21)33-19-4-3-16(10-15(19)2-5-24(33)34)39(35,36)32-23-7-9-38-31-23/h2-13H,1H3,(H,31,32).

What are the key properties of 1-[5-fluoro-2-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide?

1-[5-fluoro-2-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide has a molecular weight of 560.49 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-fluoro-2-methoxy-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]-N-(1,2-oxazol-3-yl)-2-oxoquinoline-6-sulfonamide is sourced from PubChem (CID 118864931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).