3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-5-(trifluoromethyl)benzoic acid

C30H25Cl2F3N2O4 — CID 138602062

About 3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-5-(trifluoromethyl)benzoic acid

3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 138602062) has the molecular formula C30H25Cl2F3N2O4 and a molecular weight of 605.44 g/mol. Its IUPAC name is 3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-5-(trifluoromethyl)benzoic acid
• PubChem CID: 138602062
• Molecular Formula: C30H25Cl2F3N2O4
• Molecular Weight: 605.44 g/mol
• Exact Mass: 604.11
• IUPAC Name: 3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-5-(trifluoromethyl)benzoic acid
• SMILES: O=C(O)c1cc(C#CC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H25Cl2F3N2O4/c31-22-14-36-15-23(32)24(22)25-21(26(41-37-25)18-1-2-18)16-40-29-8-5-28(6-9-29,7-10-29)4-3-17-11-19(27(38)39)13-20(12-17)30(33,34)35/h11-15,18H,1-2,5-10,16H2,(H,38,39)
• InChIKey: PTHUMIAEZRHECP-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 85.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.44
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-5-(trifluoromethyl)benzoic acid (CID 138602062) is 3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-5-(trifluoromethyl)benzoic acid.

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

The canonical SMILES for 3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(C#CC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)cc(C(F)(F)F)c1.

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

The InChIKey is PTHUMIAEZRHECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2F3N2O4/c31-22-14-36-15-23(32)24(22)25-21(26(41-37-25)18-1-2-18)16-40-29-8-5-28(6-9-29,7-10-29)4-3-17-11-19(27(38)39)13-20(12-17)30(33,34)35/h11-15,18H,1-2,5-10,16H2,(H,38,39).

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

3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 605.44 g/mol, XLogP of 8.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethynyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 138602062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).