6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid

C32H25F6N3O3 — CID 138591599

IUPAC6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6ccccc6C(F)(F)F)noc5C5CC5)C4)CC3)ccc2n1
InChIInChI=1S/C32H25F6N3O3/c33-31(34,35)22-4-2-1-3-20(22)27-26(28(44-40-27)17-5-6-17)18-15-30(16-18)9-11-41(12-10-30)19-7-8-24-21(13-19)23(32(36,37)38)14-25(39-24)29(42)43/h1-4,7-8,13-15,17H,5-6,9-12,16H2,(H,42,43)
InChIKeyBQHPKGXDMXWAFX-UHFFFAOYSA-N
MW613.56 g/mol
LogP8.58
Rot. Bonds5

About 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid

6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid (PubChem CID 138591599) has the molecular formula C32H25F6N3O3 and a molecular weight of 613.56 g/mol. Its IUPAC name is 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
PubChem CID138591599
Molecular FormulaC32H25F6N3O3
Molecular Weight613.56 g/mol
Exact Mass613.18
IUPAC Name6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6ccccc6C(F)(F)F)noc5C5CC5)C4)CC3)ccc2n1
InChIInChI=1S/C32H25F6N3O3/c33-31(34,35)22-4-2-1-3-20(22)27-26(28(44-40-27)17-5-6-17)18-15-30(16-18)9-11-41(12-10-30)19-7-8-24-21(13-19)23(32(36,37)38)14-25(39-24)29(42)43/h1-4,7-8,13-15,17H,5-6,9-12,16H2,(H,42,43)
InChIKeyBQHPKGXDMXWAFX-UHFFFAOYSA-N
XLogP8.58
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.56
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid?
The IUPAC name of 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid (CID 138591599) is 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid.
What is the SMILES notation for 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid?
The canonical SMILES for 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid is O=C(O)c1cc(C(F)(F)F)c2cc(N3CCC4(C=C(c5c(-c6ccccc6C(F)(F)F)noc5C5CC5)C4)CC3)ccc2n1.
What is the InChIKey of 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid?
The InChIKey is BQHPKGXDMXWAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F6N3O3/c33-31(34,35)22-4-2-1-3-20(22)27-26(28(44-40-27)17-5-6-17)18-15-30(16-18)9-11-41(12-10-30)19-7-8-24-21(13-19)23(32(36,37)38)14-25(39-24)29(42)43/h1-4,7-8,13-15,17H,5-6,9-12,16H2,(H,42,43).
What are the key properties of 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid?
6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid has a molecular weight of 613.56 g/mol, XLogP of 8.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-7-azaspiro[3.5]non-2-en-7-yl]-4-(trifluoromethyl)quinoline-2-carboxylic acid is sourced from PubChem (CID 138591599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).