4-[5-[2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

C35H27F7N2O5 — CID 123824466

About 4-[5-[2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

4-[5-[2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (PubChem CID 123824466) has the molecular formula C35H27F7N2O5 and a molecular weight of 688.60 g/mol. Its IUPAC name is 4-[5-[2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
• PubChem CID: 123824466
• Molecular Formula: C35H27F7N2O5
• Molecular Weight: 688.60 g/mol
• Exact Mass: 688.18
• IUPAC Name: 4-[5-[2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
• SMILES: COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1C1CCCC2C(c3cc(F)cc(C(F)(F)F)c3)OC(=O)N12
• InChI: InChI=1S/C35H27F7N2O5/c1-17-10-18(32(45)46)6-8-24(17)20-13-27(31(48-2)43-16-20)25-9-7-21(34(37,38)39)15-26(25)28-4-3-5-29-30(49-33(47)44(28)29)19-11-22(35(40,41)42)14-23(36)12-19/h6-16,28-30H,3-5H2,1-2H3,(H,45,46)
• InChIKey: YQGIJPQAOCBLEW-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.60
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?

The IUPAC name of 4-[5-[2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (CID 123824466) is 4-[5-[2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.

What is the SMILES notation for 4-[5-[2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?

The canonical SMILES for 4-[5-[2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1C1CCCC2C(c3cc(F)cc(C(F)(F)F)c3)OC(=O)N12.

What is the InChIKey of 4-[5-[2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?

The InChIKey is YQGIJPQAOCBLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F7N2O5/c1-17-10-18(32(45)46)6-8-24(17)20-13-27(31(48-2)43-16-20)25-9-7-21(34(37,38)39)15-26(25)28-4-3-5-29-30(49-33(47)44(28)29)19-11-22(35(40,41)42)14-23(36)12-19/h6-16,28-30H,3-5H2,1-2H3,(H,45,46).

What are the key properties of 4-[5-[2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?

4-[5-[2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid has a molecular weight of 688.60 g/mol, XLogP of 9.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is sourced from PubChem (CID 123824466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).