[(3R,4S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-2H-pyran-5-yl]-[4-(trifluoromethyl)phenyl]methanone

C23H16F6O2 — CID 102448423

About [(3R,4S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-2H-pyran-5-yl]-[4-(trifluoromethyl)phenyl]methanone

[(3R,4S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-2H-pyran-5-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 102448423) has the molecular formula C23H16F6O2 and a molecular weight of 438.37 g/mol. Its IUPAC name is [(3R,4S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-2H-pyran-5-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [(3R,4S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-2H-pyran-5-yl]-[4-(trifluoromethyl)phenyl]methanone
• PubChem CID: 102448423
• Molecular Formula: C23H16F6O2
• Molecular Weight: 438.37 g/mol
• Exact Mass: 438.11
• IUPAC Name: [(3R,4S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-2H-pyran-5-yl]-[4-(trifluoromethyl)phenyl]methanone
• SMILES: C[C@H]1COC=C(C(=O)c2ccc(C(F)(F)F)cc2)[C@@H]1C#Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C23H16F6O2/c1-14-12-31-13-20(21(30)16-5-9-18(10-6-16)23(27,28)29)19(14)11-4-15-2-7-17(8-3-15)22(24,25)26/h2-3,5-10,13-14,19H,12H2,1H3/t14-,19+/m0/s1
• InChIKey: BHEKCKSXMVBRMT-IFXJQAMLSA-N
• XLogP: 6.12
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.37
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-2H-pyran-5-yl]-[4-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [(3R,4S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-2H-pyran-5-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 102448423) is [(3R,4S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-2H-pyran-5-yl]-[4-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [(3R,4S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-2H-pyran-5-yl]-[4-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [(3R,4S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-2H-pyran-5-yl]-[4-(trifluoromethyl)phenyl]methanone is C[C@H]1COC=C(C(=O)c2ccc(C(F)(F)F)cc2)[C@@H]1C#Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of [(3R,4S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-2H-pyran-5-yl]-[4-(trifluoromethyl)phenyl]methanone?

The InChIKey is BHEKCKSXMVBRMT-IFXJQAMLSA-N. The full InChI is InChI=1S/C23H16F6O2/c1-14-12-31-13-20(21(30)16-5-9-18(10-6-16)23(27,28)29)19(14)11-4-15-2-7-17(8-3-15)22(24,25)26/h2-3,5-10,13-14,19H,12H2,1H3/t14-,19+/m0/s1.

What are the key properties of [(3R,4S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-2H-pyran-5-yl]-[4-(trifluoromethyl)phenyl]methanone?

[(3R,4S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-2H-pyran-5-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 438.37 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]-3,4-dihydro-2H-pyran-5-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 102448423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).