carbon dioxide;1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(5-methyl-3-pyridinyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-yn-2-ol

C31H29F6NO3 — CID 160868250

About carbon dioxide;1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(5-methyl-3-pyridinyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-yn-2-ol

carbon dioxide;1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(5-methyl-3-pyridinyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-yn-2-ol (PubChem CID 160868250) has the molecular formula C31H29F6NO3 and a molecular weight of 577.57 g/mol. Its IUPAC name is carbon dioxide;1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(5-methyl-3-pyridinyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-yn-2-ol.

Molecular Properties

• Compound Name: carbon dioxide;1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(5-methyl-3-pyridinyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-yn-2-ol
• PubChem CID: 160868250
• Molecular Formula: C31H29F6NO3
• Molecular Weight: 577.57 g/mol
• Exact Mass: 577.21
• IUPAC Name: carbon dioxide;1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(5-methyl-3-pyridinyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-yn-2-ol
• SMILES: CCC(CC)(c1ccc(C#CC(O)(C(F)(F)F)C(F)(F)F)c(C)c1)c1ccc(-c2cncc(C)c2)c(C)c1.O=C=O
• InChI: InChI=1S/C30H29F6NO.CO2/c1-6-27(7-2,25-10-11-26(21(5)16-25)23-14-19(3)17-37-18-23)24-9-8-22(20(4)15-24)12-13-28(38,29(31,32)33)30(34,35)36;2-1-3/h8-11,14-18,38H,6-7H2,1-5H3
• InChIKey: SLKKPKVRGRXTFP-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 67.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.57
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(5-methyl-3-pyridinyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-yn-2-ol?

The IUPAC name of carbon dioxide;1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(5-methyl-3-pyridinyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-yn-2-ol (CID 160868250) is carbon dioxide;1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(5-methyl-3-pyridinyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-yn-2-ol.

What is the SMILES notation for carbon dioxide;1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(5-methyl-3-pyridinyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-yn-2-ol?

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

What is the InChIKey of carbon dioxide;1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(5-methyl-3-pyridinyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-yn-2-ol?

The InChIKey is SLKKPKVRGRXTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F6NO.CO2/c1-6-27(7-2,25-10-11-26(21(5)16-25)23-14-19(3)17-37-18-23)24-9-8-22(20(4)15-24)12-13-28(38,29(31,32)33)30(34,35)36;2-1-3/h8-11,14-18,38H,6-7H2,1-5H3;.

What are the key properties of carbon dioxide;1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(5-methyl-3-pyridinyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-yn-2-ol?

carbon dioxide;1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(5-methyl-3-pyridinyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-yn-2-ol has a molecular weight of 577.57 g/mol, XLogP of 7.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;1,1,1-trifluoro-4-[2-methyl-4-[3-[3-methyl-4-(5-methyl-3-pyridinyl)phenyl]pentan-3-yl]phenyl]-2-(trifluoromethyl)but-3-yn-2-ol is sourced from PubChem (CID 160868250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).