2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid

C31H29F6NO3 — CID 15942129

About 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid

2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid (PubChem CID 15942129) has the molecular formula C31H29F6NO3 and a molecular weight of 577.57 g/mol. Its IUPAC name is 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid
• PubChem CID: 15942129
• Molecular Formula: C31H29F6NO3
• Molecular Weight: 577.57 g/mol
• Exact Mass: 577.21
• IUPAC Name: 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid
• SMILES: CCC(CC)(c1ccc(C#CC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2cncc(CC(=O)O)c2)c(C)c1
• InChI: InChI=1S/C31H29F6NO3/c1-5-28(6-2,25-9-10-26(20(4)14-25)23-15-21(16-27(39)40)17-38-18-23)24-8-7-22(19(3)13-24)11-12-29(41,30(32,33)34)31(35,36)37/h7-10,13-15,17-18,41H,5-6,16H2,1-4H3,(H,39,40)
• InChIKey: PQJBEWNAWOOAJC-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 70.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.57
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid?

The IUPAC name of 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid (CID 15942129) is 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid.

What is the SMILES notation for 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid?

The canonical SMILES for 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid is CCC(CC)(c1ccc(C#CC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2cncc(CC(=O)O)c2)c(C)c1.

What is the InChIKey of 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid?

The InChIKey is PQJBEWNAWOOAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F6NO3/c1-5-28(6-2,25-9-10-26(20(4)14-25)23-15-21(16-27(39)40)17-38-18-23)24-8-7-22(19(3)13-24)11-12-29(41,30(32,33)34)31(35,36)37/h7-10,13-15,17-18,41H,5-6,16H2,1-4H3,(H,39,40).

What are the key properties of 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid?

2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid has a molecular weight of 577.57 g/mol, XLogP of 7.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-methyl-4-[3-[3-methyl-4-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)but-1-ynyl]phenyl]pentan-3-yl]phenyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 15942129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).