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

C30H25F3N4O4 — CID 56848279

IUPAC4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCN(Cc4cn(-c5ccccc5)nc4-c4cc(F)c(F)cc4F)CC3)OC2=O)cc1
InChIInChI=1S/C30H25F3N4O4/c31-24-15-26(33)25(32)14-23(24)27-20(17-37(34-27)22-4-2-1-3-5-22)16-35-12-10-30(11-13-35)18-36(29(40)41-30)21-8-6-19(7-9-21)28(38)39/h1-9,14-15,17H,10-13,16,18H2,(H,38,39)
InChIKeyKNGHDCMLSLXUGG-UHFFFAOYSA-N
MW562.55 g/mol
LogP5.65
Rot. Bonds6

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

4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56848279) has the molecular formula C30H25F3N4O4 and a molecular weight of 562.55 g/mol. Its IUPAC name is 4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID56848279
Molecular FormulaC30H25F3N4O4
Molecular Weight562.55 g/mol
Exact Mass562.18
IUPAC Name4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCN(Cc4cn(-c5ccccc5)nc4-c4cc(F)c(F)cc4F)CC3)OC2=O)cc1
InChIInChI=1S/C30H25F3N4O4/c31-24-15-26(33)25(32)14-23(24)27-20(17-37(34-27)22-4-2-1-3-5-22)16-35-12-10-30(11-13-35)18-36(29(40)41-30)21-8-6-19(7-9-21)28(38)39/h1-9,14-15,17H,10-13,16,18H2,(H,38,39)
InChIKeyKNGHDCMLSLXUGG-UHFFFAOYSA-N
XLogP5.65
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56848279) is 4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is O=C(O)c1ccc(N2CC3(CCN(Cc4cn(-c5ccccc5)nc4-c4cc(F)c(F)cc4F)CC3)OC2=O)cc1.
What is the InChIKey of 4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is KNGHDCMLSLXUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N4O4/c31-24-15-26(33)25(32)14-23(24)27-20(17-37(34-27)22-4-2-1-3-5-22)16-35-12-10-30(11-13-35)18-36(29(40)41-30)21-8-6-19(7-9-21)28(38)39/h1-9,14-15,17H,10-13,16,18H2,(H,38,39).
What are the key properties of 4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 562.55 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56848279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).