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

C28H29F3N4O4 — CID 66765467

IUPAC4-[2-oxo-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCCn1cc(-c2ccc(C(F)(F)F)cc2CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cn1
InChIInChI=1S/C28H29F3N4O4/c1-2-11-34-17-21(15-32-34)24-8-5-22(28(29,30)31)14-20(24)16-33-12-9-27(10-13-33)18-35(26(38)39-27)23-6-3-19(4-7-23)25(36)37/h3-8,14-15,17H,2,9-13,16,18H2,1H3,(H,36,37)
InChIKeyXIMCTRZFEHXGQB-UHFFFAOYSA-N
MW542.56 g/mol
LogP5.67
Rot. Bonds7

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

4-[2-oxo-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 66765467) has the molecular formula C28H29F3N4O4 and a molecular weight of 542.56 g/mol. Its IUPAC name is 4-[2-oxo-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-oxo-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID66765467
Molecular FormulaC28H29F3N4O4
Molecular Weight542.56 g/mol
Exact Mass542.21
IUPAC Name4-[2-oxo-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCCn1cc(-c2ccc(C(F)(F)F)cc2CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cn1
InChIInChI=1S/C28H29F3N4O4/c1-2-11-34-17-21(15-32-34)24-8-5-22(28(29,30)31)14-20(24)16-33-12-9-27(10-13-33)18-35(26(38)39-27)23-6-3-19(4-7-23)25(36)37/h3-8,14-15,17H,2,9-13,16,18H2,1H3,(H,36,37)
InChIKeyXIMCTRZFEHXGQB-UHFFFAOYSA-N
XLogP5.67
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.56
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[2-oxo-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 66765467) is 4-[2-oxo-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[2-oxo-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[2-oxo-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CCCn1cc(-c2ccc(C(F)(F)F)cc2CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cn1.
What is the InChIKey of 4-[2-oxo-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is XIMCTRZFEHXGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O4/c1-2-11-34-17-21(15-32-34)24-8-5-22(28(29,30)31)14-20(24)16-33-12-9-27(10-13-33)18-35(26(38)39-27)23-6-3-19(4-7-23)25(36)37/h3-8,14-15,17H,2,9-13,16,18H2,1H3,(H,36,37).
What are the key properties of 4-[2-oxo-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[2-oxo-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 542.56 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-8-[[2-(1-propylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 66765467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).