6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylic acid

C28H28F3N3O6 — CID 171357649

IUPAC6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCC3(CC2)CC(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)CO3)nc1
InChIInChI=1S/C28H28F3N3O6/c29-28(30,31)39-22-4-2-1-3-20(22)24-21(25(40-33-24)17-5-6-17)16-37-19-13-27(38-15-19)9-11-34(12-10-27)23-8-7-18(14-32-23)26(35)36/h1-4,7-8,14,17,19H,5-6,9-13,15-16H2,(H,35,36)
InChIKeyHZVXVNCDKOMVMV-UHFFFAOYSA-N
MW559.54 g/mol
LogP5.56
Rot. Bonds8

About 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylic acid

6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylic acid (PubChem CID 171357649) has the molecular formula C28H28F3N3O6 and a molecular weight of 559.54 g/mol. Its IUPAC name is 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylic acid
PubChem CID171357649
Molecular FormulaC28H28F3N3O6
Molecular Weight559.54 g/mol
Exact Mass559.19
IUPAC Name6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2CCC3(CC2)CC(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)CO3)nc1
InChIInChI=1S/C28H28F3N3O6/c29-28(30,31)39-22-4-2-1-3-20(22)24-21(25(40-33-24)17-5-6-17)16-37-19-13-27(38-15-19)9-11-34(12-10-27)23-8-7-18(14-32-23)26(35)36/h1-4,7-8,14,17,19H,5-6,9-13,15-16H2,(H,35,36)
InChIKeyHZVXVNCDKOMVMV-UHFFFAOYSA-N
XLogP5.56
TPSA107.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.54
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylic acid (CID 171357649) is 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(N2CCC3(CC2)CC(OCc2c(-c4ccccc4OC(F)(F)F)noc2C2CC2)CO3)nc1.
What is the InChIKey of 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylic acid?
The InChIKey is HZVXVNCDKOMVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O6/c29-28(30,31)39-22-4-2-1-3-20(22)24-21(25(40-33-24)17-5-6-17)16-37-19-13-27(38-15-19)9-11-34(12-10-27)23-8-7-18(14-32-23)26(35)36/h1-4,7-8,14,17,19H,5-6,9-13,15-16H2,(H,35,36).
What are the key properties of 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylic acid?
6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylic acid has a molecular weight of 559.54 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-1-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 171357649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).