2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-8-(trifluoromethyl)quinoline-6-carboxylic acid

C31H26Cl2F3N3O4 — CID 138602270

About 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-8-(trifluoromethyl)quinoline-6-carboxylic acid

2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-8-(trifluoromethyl)quinoline-6-carboxylic acid (PubChem CID 138602270) has the molecular formula C31H26Cl2F3N3O4 and a molecular weight of 632.47 g/mol. Its IUPAC name is 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-8-(trifluoromethyl)quinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-8-(trifluoromethyl)quinoline-6-carboxylic acid
• PubChem CID: 138602270
• Molecular Formula: C31H26Cl2F3N3O4
• Molecular Weight: 632.47 g/mol
• Exact Mass: 631.13
• IUPAC Name: 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-8-(trifluoromethyl)quinoline-6-carboxylic acid
• SMILES: O=C(O)c1cc(C(F)(F)F)c2nc(C34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)ccc2c1
• InChI: InChI=1S/C31H26Cl2F3N3O4/c32-21-13-37-14-22(33)24(21)26-19(27(43-39-26)16-1-2-16)15-42-30-8-5-29(6-9-30,7-10-30)23-4-3-17-11-18(28(40)41)12-20(25(17)38-23)31(34,35)36/h3-4,11-14,16H,1-2,5-10,15H2,(H,40,41)
• InChIKey: PGZFNBBQFNMPQR-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 98.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.47
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-8-(trifluoromethyl)quinoline-6-carboxylic acid?

The IUPAC name of 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-8-(trifluoromethyl)quinoline-6-carboxylic acid (CID 138602270) is 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-8-(trifluoromethyl)quinoline-6-carboxylic acid.

What is the SMILES notation for 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-8-(trifluoromethyl)quinoline-6-carboxylic acid?

The canonical SMILES for 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-8-(trifluoromethyl)quinoline-6-carboxylic acid is O=C(O)c1cc(C(F)(F)F)c2nc(C34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)ccc2c1.

What is the InChIKey of 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-8-(trifluoromethyl)quinoline-6-carboxylic acid?

The InChIKey is PGZFNBBQFNMPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2F3N3O4/c32-21-13-37-14-22(33)24(21)26-19(27(43-39-26)16-1-2-16)15-42-30-8-5-29(6-9-30,7-10-30)23-4-3-17-11-18(28(40)41)12-20(25(17)38-23)31(34,35)36/h3-4,11-14,16H,1-2,5-10,15H2,(H,40,41).

What are the key properties of 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-8-(trifluoromethyl)quinoline-6-carboxylic acid?

2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-8-(trifluoromethyl)quinoline-6-carboxylic acid has a molecular weight of 632.47 g/mol, XLogP of 8.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-8-(trifluoromethyl)quinoline-6-carboxylic acid is sourced from PubChem (CID 138602270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).