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

C29H24F3N3O4 — CID 155090992

IUPAC6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-methoxyquinoline-2-carboxylic acid
SMILESCOc1cc(C(=O)O)nc2ccc(N3CC(C=Cc4c(-c5ccccc5C(F)(F)F)noc4C4CC4)C3)cc12
InChIInChI=1S/C29H24F3N3O4/c1-38-25-13-24(28(36)37)33-23-11-9-18(12-21(23)25)35-14-16(15-35)6-10-20-26(34-39-27(20)17-7-8-17)19-4-2-3-5-22(19)29(30,31)32/h2-6,9-13,16-17H,7-8,14-15H2,1H3,(H,36,37)
InChIKeyVATNMPJQEWPYGW-UHFFFAOYSA-N
MW535.52 g/mol
LogP6.64
Rot. Bonds7

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

6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-methoxyquinoline-2-carboxylic acid (PubChem CID 155090992) has the molecular formula C29H24F3N3O4 and a molecular weight of 535.52 g/mol. Its IUPAC name is 6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-methoxyquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-methoxyquinoline-2-carboxylic acid
PubChem CID155090992
Molecular FormulaC29H24F3N3O4
Molecular Weight535.52 g/mol
Exact Mass535.17
IUPAC Name6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-methoxyquinoline-2-carboxylic acid
SMILESCOc1cc(C(=O)O)nc2ccc(N3CC(C=Cc4c(-c5ccccc5C(F)(F)F)noc4C4CC4)C3)cc12
InChIInChI=1S/C29H24F3N3O4/c1-38-25-13-24(28(36)37)33-23-11-9-18(12-21(23)25)35-14-16(15-35)6-10-20-26(34-39-27(20)17-7-8-17)19-4-2-3-5-22(19)29(30,31)32/h2-6,9-13,16-17H,7-8,14-15H2,1H3,(H,36,37)
InChIKeyVATNMPJQEWPYGW-UHFFFAOYSA-N
XLogP6.64
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.52
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-methoxyquinoline-2-carboxylic acid?
The IUPAC name of 6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-methoxyquinoline-2-carboxylic acid (CID 155090992) is 6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-methoxyquinoline-2-carboxylic acid.
What is the SMILES notation for 6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-methoxyquinoline-2-carboxylic acid?
The canonical SMILES for 6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-methoxyquinoline-2-carboxylic acid is COc1cc(C(=O)O)nc2ccc(N3CC(C=Cc4c(-c5ccccc5C(F)(F)F)noc4C4CC4)C3)cc12.
What is the InChIKey of 6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-methoxyquinoline-2-carboxylic acid?
The InChIKey is VATNMPJQEWPYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O4/c1-38-25-13-24(28(36)37)33-23-11-9-18(12-21(23)25)35-14-16(15-35)6-10-20-26(34-39-27(20)17-7-8-17)19-4-2-3-5-22(19)29(30,31)32/h2-6,9-13,16-17H,7-8,14-15H2,1H3,(H,36,37).
What are the key properties of 6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-methoxyquinoline-2-carboxylic acid?
6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-methoxyquinoline-2-carboxylic acid has a molecular weight of 535.52 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-[5-cyclopropyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]ethenyl]azetidin-1-yl]-4-methoxyquinoline-2-carboxylic acid is sourced from PubChem (CID 155090992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).