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

C29H31F3N4O4 — CID 56848125

IUPAC4-[8-[[1-butyl-3-[(2,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCCCn1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(Cc2cc(F)c(F)cc2F)n1
InChIInChI=1S/C29H31F3N4O4/c1-2-3-10-35-17-21(26(33-35)14-20-13-24(31)25(32)15-23(20)30)16-34-11-8-29(9-12-34)18-36(28(39)40-29)22-6-4-19(5-7-22)27(37)38/h4-7,13,15,17H,2-3,8-12,14,16,18H2,1H3,(H,37,38)
InChIKeyAYLXOSBBMMHOBH-UHFFFAOYSA-N
MW556.59 g/mol
LogP5.38
Rot. Bonds9

About 4-[8-[[1-butyl-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-[[1-butyl-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 56848125) has the molecular formula C29H31F3N4O4 and a molecular weight of 556.59 g/mol. Its IUPAC name is 4-[8-[[1-butyl-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 Name4-[8-[[1-butyl-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 CID56848125
Molecular FormulaC29H31F3N4O4
Molecular Weight556.59 g/mol
Exact Mass556.23
IUPAC Name4-[8-[[1-butyl-3-[(2,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCCCn1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(Cc2cc(F)c(F)cc2F)n1
InChIInChI=1S/C29H31F3N4O4/c1-2-3-10-35-17-21(26(33-35)14-20-13-24(31)25(32)15-23(20)30)16-34-11-8-29(9-12-34)18-36(28(39)40-29)22-6-4-19(5-7-22)27(37)38/h4-7,13,15,17H,2-3,8-12,14,16,18H2,1H3,(H,37,38)
InChIKeyAYLXOSBBMMHOBH-UHFFFAOYSA-N
XLogP5.38
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 55.38
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-[8-[[1-butyl-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-[[1-butyl-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 56848125) is 4-[8-[[1-butyl-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-[[1-butyl-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-[[1-butyl-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 CCCCn1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)c(Cc2cc(F)c(F)cc2F)n1.
What is the InChIKey of 4-[8-[[1-butyl-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 AYLXOSBBMMHOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O4/c1-2-3-10-35-17-21(26(33-35)14-20-13-24(31)25(32)15-23(20)30)16-34-11-8-29(9-12-34)18-36(28(39)40-29)22-6-4-19(5-7-22)27(37)38/h4-7,13,15,17H,2-3,8-12,14,16,18H2,1H3,(H,37,38).
What are the key properties of 4-[8-[[1-butyl-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-[[1-butyl-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 556.59 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[1-butyl-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 56848125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).