4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C25H25F3N2O4 — CID 66765321

About 4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 66765321) has the molecular formula C25H25F3N2O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is 4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• PubChem CID: 66765321
• Molecular Formula: C25H25F3N2O4
• Molecular Weight: 474.48 g/mol
• Exact Mass: 474.18
• IUPAC Name: 4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• SMILES: O=C(O)c1ccc(N2CC3(CCN(Cc4ccc(C(F)(F)F)c(C5CC5)c4)CC3)OC2=O)cc1
• InChI: InChI=1S/C25H25F3N2O4/c26-25(27,28)21-8-1-16(13-20(21)17-2-3-17)14-29-11-9-24(10-12-29)15-30(23(33)34-24)19-6-4-18(5-7-19)22(31)32/h1,4-8,13,17H,2-3,9-12,14-15H2,(H,31,32)
• InChIKey: GOJNWMYTALIYDL-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.48
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The IUPAC name of 4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 66765321) is 4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

What is the SMILES notation for 4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The canonical SMILES for 4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is O=C(O)c1ccc(N2CC3(CCN(Cc4ccc(C(F)(F)F)c(C5CC5)c4)CC3)OC2=O)cc1.

What is the InChIKey of 4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The InChIKey is GOJNWMYTALIYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O4/c26-25(27,28)21-8-1-16(13-20(21)17-2-3-17)14-29-11-9-24(10-12-29)15-30(23(33)34-24)19-6-4-18(5-7-19)22(31)32/h1,4-8,13,17H,2-3,9-12,14-15H2,(H,31,32).

What are the key properties of 4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 474.48 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[[3-cyclopropyl-4-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 66765321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).