4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C27H23F4N3O4 — CID 56848381

IUPAC4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCN(Cc4ccc(-c5ccc(F)nc5)c(C(F)(F)F)c4)CC3)OC2=O)cc1
InChIInChI=1S/C27H23F4N3O4/c28-23-8-4-19(14-32-23)21-7-1-17(13-22(21)27(29,30)31)15-33-11-9-26(10-12-33)16-34(25(37)38-26)20-5-2-18(3-6-20)24(35)36/h1-8,13-14H,9-12,15-16H2,(H,35,36)
InChIKeyFWRZBZWNRLOCAB-UHFFFAOYSA-N
MW529.49 g/mol
LogP5.60
Rot. Bonds5

About 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 56848381) has the molecular formula C27H23F4N3O4 and a molecular weight of 529.49 g/mol. Its IUPAC name is 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID56848381
Molecular FormulaC27H23F4N3O4
Molecular Weight529.49 g/mol
Exact Mass529.16
IUPAC Name4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCN(Cc4ccc(-c5ccc(F)nc5)c(C(F)(F)F)c4)CC3)OC2=O)cc1
InChIInChI=1S/C27H23F4N3O4/c28-23-8-4-19(14-32-23)21-7-1-17(13-22(21)27(29,30)31)15-33-11-9-26(10-12-33)16-34(25(37)38-26)20-5-2-18(3-6-20)24(35)36/h1-8,13-14H,9-12,15-16H2,(H,35,36)
InChIKeyFWRZBZWNRLOCAB-UHFFFAOYSA-N
XLogP5.60
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.49
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 56848381) is 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is O=C(O)c1ccc(N2CC3(CCN(Cc4ccc(-c5ccc(F)nc5)c(C(F)(F)F)c4)CC3)OC2=O)cc1.
What is the InChIKey of 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is FWRZBZWNRLOCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4N3O4/c28-23-8-4-19(14-32-23)21-7-1-17(13-22(21)27(29,30)31)15-33-11-9-26(10-12-33)16-34(25(37)38-26)20-5-2-18(3-6-20)24(35)36/h1-8,13-14H,9-12,15-16H2,(H,35,36).
What are the key properties of 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 529.49 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[4-(6-fluoro-3-pyridinyl)-3-(trifluoromethyl)phenyl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 56848381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).