4-[2-oxo-8-[[5-propan-2-yloxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C30H29F3N2O5 — CID 56848174

About 4-[2-oxo-8-[[5-propan-2-yloxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[2-oxo-8-[[5-propan-2-yloxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56848174) has the molecular formula C30H29F3N2O5 and a molecular weight of 554.57 g/mol. Its IUPAC name is 4-[2-oxo-8-[[5-propan-2-yloxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-oxo-8-[[5-propan-2-yloxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• PubChem CID: 56848174
• Molecular Formula: C30H29F3N2O5
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.20
• IUPAC Name: 4-[2-oxo-8-[[5-propan-2-yloxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• SMILES: CC(C)Oc1ccc(-c2ccc(F)c(F)c2F)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c1
• InChI: InChI=1S/C30H29F3N2O5/c1-18(2)39-22-7-8-23(24-9-10-25(31)27(33)26(24)32)20(15-22)16-34-13-11-30(12-14-34)17-35(29(38)40-30)21-5-3-19(4-6-21)28(36)37/h3-10,15,18H,11-14,16-17H2,1-2H3,(H,36,37)
• InChIKey: WDFXMNIXMDKJAP-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-8-[[5-propan-2-yloxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The IUPAC name of 4-[2-oxo-8-[[5-propan-2-yloxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56848174) is 4-[2-oxo-8-[[5-propan-2-yloxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

What is the SMILES notation for 4-[2-oxo-8-[[5-propan-2-yloxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The canonical SMILES for 4-[2-oxo-8-[[5-propan-2-yloxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CC(C)Oc1ccc(-c2ccc(F)c(F)c2F)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c1.

What is the InChIKey of 4-[2-oxo-8-[[5-propan-2-yloxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

The InChIKey is WDFXMNIXMDKJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O5/c1-18(2)39-22-7-8-23(24-9-10-25(31)27(33)26(24)32)20(15-22)16-34-13-11-30(12-14-34)17-35(29(38)40-30)21-5-3-19(4-6-21)28(36)37/h3-10,15,18H,11-14,16-17H2,1-2H3,(H,36,37).

What are the key properties of 4-[2-oxo-8-[[5-propan-2-yloxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?

4-[2-oxo-8-[[5-propan-2-yloxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 554.57 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-oxo-8-[[5-propan-2-yloxy-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56848174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).