4-[2-[5-chloro-3-cyclopropyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid

C25H21ClF3NO5 — CID 59405895

About 4-[2-[5-chloro-3-cyclopropyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid

4-[2-[5-chloro-3-cyclopropyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid (PubChem CID 59405895) has the molecular formula C25H21ClF3NO5 and a molecular weight of 507.89 g/mol. Its IUPAC name is 4-[2-[5-chloro-3-cyclopropyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[5-chloro-3-cyclopropyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid
• PubChem CID: 59405895
• Molecular Formula: C25H21ClF3NO5
• Molecular Weight: 507.89 g/mol
• Exact Mass: 507.11
• IUPAC Name: 4-[2-[5-chloro-3-cyclopropyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid
• SMILES: O=C(O)c1ccc(CCn2c(COc3cccc(OC(F)(F)F)c3)c(Cl)cc(C3CC3)c2=O)cc1
• InChI: InChI=1S/C25H21ClF3NO5/c26-21-13-20(16-8-9-16)23(31)30(11-10-15-4-6-17(7-5-15)24(32)33)22(21)14-34-18-2-1-3-19(12-18)35-25(27,28)29/h1-7,12-13,16H,8-11,14H2,(H,32,33)
• InChIKey: YUXBGGAZCJMTFE-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.89
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-chloro-3-cyclopropyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid?

The IUPAC name of 4-[2-[5-chloro-3-cyclopropyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid (CID 59405895) is 4-[2-[5-chloro-3-cyclopropyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[5-chloro-3-cyclopropyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[5-chloro-3-cyclopropyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid is O=C(O)c1ccc(CCn2c(COc3cccc(OC(F)(F)F)c3)c(Cl)cc(C3CC3)c2=O)cc1.

What is the InChIKey of 4-[2-[5-chloro-3-cyclopropyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid?

The InChIKey is YUXBGGAZCJMTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3NO5/c26-21-13-20(16-8-9-16)23(31)30(11-10-15-4-6-17(7-5-15)24(32)33)22(21)14-34-18-2-1-3-19(12-18)35-25(27,28)29/h1-7,12-13,16H,8-11,14H2,(H,32,33).

What are the key properties of 4-[2-[5-chloro-3-cyclopropyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid?

4-[2-[5-chloro-3-cyclopropyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid has a molecular weight of 507.89 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-chloro-3-cyclopropyl-2-oxo-6-[[3-(trifluoromethoxy)phenoxy]methyl]-1-pyridinyl]ethyl]benzoic acid is sourced from PubChem (CID 59405895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).