4-cyclobutyloxy-6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoline-2-carboxylic acid

C32H28F3N3O4 — CID 155090852

IUPAC4-cyclobutyloxy-6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(OC2CCC2)c2cc(N3CC(C=Cc4c(-c5ccccc5C(F)(F)F)noc4C4CC4)C3)ccc2n1
InChIInChI=1S/C32H28F3N3O4/c33-32(34,35)25-7-2-1-6-22(25)29-23(30(42-37-29)19-9-10-19)12-8-18-16-38(17-18)20-11-13-26-24(14-20)28(41-21-4-3-5-21)15-27(36-26)31(39)40/h1-2,6-8,11-15,18-19,21H,3-5,9-10,16-17H2,(H,39,40)
InChIKeySGDNXSAPCVQVGP-UHFFFAOYSA-N
MW575.59 g/mol
LogP7.57
Rot. Bonds8

About 4-cyclobutyloxy-6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoline-2-carboxylic acid

4-cyclobutyloxy-6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoline-2-carboxylic acid (PubChem CID 155090852) has the molecular formula C32H28F3N3O4 and a molecular weight of 575.59 g/mol. Its IUPAC name is 4-cyclobutyloxy-6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-cyclobutyloxy-6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoline-2-carboxylic acid
PubChem CID155090852
Molecular FormulaC32H28F3N3O4
Molecular Weight575.59 g/mol
Exact Mass575.20
IUPAC Name4-cyclobutyloxy-6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(OC2CCC2)c2cc(N3CC(C=Cc4c(-c5ccccc5C(F)(F)F)noc4C4CC4)C3)ccc2n1
InChIInChI=1S/C32H28F3N3O4/c33-32(34,35)25-7-2-1-6-22(25)29-23(30(42-37-29)19-9-10-19)12-8-18-16-38(17-18)20-11-13-26-24(14-20)28(41-21-4-3-5-21)15-27(36-26)31(39)40/h1-2,6-8,11-15,18-19,21H,3-5,9-10,16-17H2,(H,39,40)
InChIKeySGDNXSAPCVQVGP-UHFFFAOYSA-N
XLogP7.57
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.59
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyloxy-6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoline-2-carboxylic acid?
The IUPAC name of 4-cyclobutyloxy-6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoline-2-carboxylic acid (CID 155090852) is 4-cyclobutyloxy-6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoline-2-carboxylic acid.
What is the SMILES notation for 4-cyclobutyloxy-6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoline-2-carboxylic acid?
The canonical SMILES for 4-cyclobutyloxy-6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoline-2-carboxylic acid is O=C(O)c1cc(OC2CCC2)c2cc(N3CC(C=Cc4c(-c5ccccc5C(F)(F)F)noc4C4CC4)C3)ccc2n1.
What is the InChIKey of 4-cyclobutyloxy-6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoline-2-carboxylic acid?
The InChIKey is SGDNXSAPCVQVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N3O4/c33-32(34,35)25-7-2-1-6-22(25)29-23(30(42-37-29)19-9-10-19)12-8-18-16-38(17-18)20-11-13-26-24(14-20)28(41-21-4-3-5-21)15-27(36-26)31(39)40/h1-2,6-8,11-15,18-19,21H,3-5,9-10,16-17H2,(H,39,40).
What are the key properties of 4-cyclobutyloxy-6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoline-2-carboxylic acid?
4-cyclobutyloxy-6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoline-2-carboxylic acid has a molecular weight of 575.59 g/mol, XLogP of 7.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyloxy-6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]quinoline-2-carboxylic acid is sourced from PubChem (CID 155090852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).