4-[8-[[5-chloro-1-propyl-3-[(2,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C28H28ClF3N4O4 — CID 56848077

About 4-[8-[[5-chloro-1-propyl-3-[(2,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[5-chloro-1-propyl-3-[(2,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56848077) has the molecular formula C28H28ClF3N4O4 and a molecular weight of 577.00 g/mol. Its IUPAC name is 4-[8-[[5-chloro-1-propyl-3-[(2,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-[[5-chloro-1-propyl-3-[(2,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• PubChem CID: 56848077
• Molecular Formula: C28H28ClF3N4O4
• Molecular Weight: 577.00 g/mol
• Exact Mass: 576.18
• IUPAC Name: 4-[8-[[5-chloro-1-propyl-3-[(2,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
• SMILES: CCCn1nc(Cc2cc(F)c(F)cc2F)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c1Cl
• InChI: InChI=1S/C28H28ClF3N4O4/c1-2-9-36-25(29)20(24(33-36)13-18-12-22(31)23(32)14-21(18)30)15-34-10-7-28(8-11-34)16-35(27(39)40-28)19-5-3-17(4-6-19)26(37)38/h3-6,12,14H,2,7-11,13,15-16H2,1H3,(H,37,38)
• InChIKey: SXVMCBJYONCJMM-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.00
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[8-[[5-chloro-1-propyl-3-[(2,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56848077) is 4-[8-[[5-chloro-1-propyl-3-[(2,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

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

The canonical SMILES for 4-[8-[[5-chloro-1-propyl-3-[(2,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CCCn1nc(Cc2cc(F)c(F)cc2F)c(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c1Cl.

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

The InChIKey is SXVMCBJYONCJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N4O4/c1-2-9-36-25(29)20(24(33-36)13-18-12-22(31)23(32)14-21(18)30)15-34-10-7-28(8-11-34)16-35(27(39)40-28)19-5-3-17(4-6-19)26(37)38/h3-6,12,14H,2,7-11,13,15-16H2,1H3,(H,37,38).

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

4-[8-[[5-chloro-1-propyl-3-[(2,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 577.00 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[[5-chloro-1-propyl-3-[(2,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56848077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).