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

C33H30Cl2F3N3O4 — CID 138584617

IUPAC6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethyl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)c2cc(CCC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)ccc2n1
InChIInChI=1S/C33H30Cl2F3N3O4/c34-23-15-39-16-24(35)27(23)28-21(29(45-41-28)19-2-3-19)17-44-32-10-7-31(8-11-32,9-12-32)6-5-18-1-4-25-20(13-18)22(33(36,37)38)14-26(40-25)30(42)43/h1,4,13-16,19H,2-3,5-12,17H2,(H,42,43)
InChIKeyOHJIDDZOPJSSLT-UHFFFAOYSA-N
MW660.52 g/mol
LogP9.43
Rot. Bonds9

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

6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethyl]-4-(trifluoromethyl)quinoline-2-carboxylic acid (PubChem CID 138584617) has the molecular formula C33H30Cl2F3N3O4 and a molecular weight of 660.52 g/mol. Its IUPAC name is 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethyl]-4-(trifluoromethyl)quinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethyl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
PubChem CID138584617
Molecular FormulaC33H30Cl2F3N3O4
Molecular Weight660.52 g/mol
Exact Mass659.16
IUPAC Name6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethyl]-4-(trifluoromethyl)quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)c2cc(CCC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)ccc2n1
InChIInChI=1S/C33H30Cl2F3N3O4/c34-23-15-39-16-24(35)27(23)28-21(29(45-41-28)19-2-3-19)17-44-32-10-7-31(8-11-32,9-12-32)6-5-18-1-4-25-20(13-18)22(33(36,37)38)14-26(40-25)30(42)43/h1,4,13-16,19H,2-3,5-12,17H2,(H,42,43)
InChIKeyOHJIDDZOPJSSLT-UHFFFAOYSA-N
XLogP9.43
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.52
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethyl]-4-(trifluoromethyl)quinoline-2-carboxylic acid?
The IUPAC name of 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethyl]-4-(trifluoromethyl)quinoline-2-carboxylic acid (CID 138584617) is 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethyl]-4-(trifluoromethyl)quinoline-2-carboxylic acid.
What is the SMILES notation for 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethyl]-4-(trifluoromethyl)quinoline-2-carboxylic acid?
The canonical SMILES for 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethyl]-4-(trifluoromethyl)quinoline-2-carboxylic acid is O=C(O)c1cc(C(F)(F)F)c2cc(CCC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)ccc2n1.
What is the InChIKey of 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethyl]-4-(trifluoromethyl)quinoline-2-carboxylic acid?
The InChIKey is OHJIDDZOPJSSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30Cl2F3N3O4/c34-23-15-39-16-24(35)27(23)28-21(29(45-41-28)19-2-3-19)17-44-32-10-7-31(8-11-32,9-12-32)6-5-18-1-4-25-20(13-18)22(33(36,37)38)14-26(40-25)30(42)43/h1,4,13-16,19H,2-3,5-12,17H2,(H,42,43).
What are the key properties of 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethyl]-4-(trifluoromethyl)quinoline-2-carboxylic acid?
6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethyl]-4-(trifluoromethyl)quinoline-2-carboxylic acid has a molecular weight of 660.52 g/mol, XLogP of 9.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethyl]-4-(trifluoromethyl)quinoline-2-carboxylic acid is sourced from PubChem (CID 138584617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).