[6-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylcyclohexane-1-carboxylate

C26H20F5NO2 — CID 138458785

About [6-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylcyclohexane-1-carboxylate

[6-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylcyclohexane-1-carboxylate (PubChem CID 138458785) has the molecular formula C26H20F5NO2 and a molecular weight of 473.44 g/mol. Its IUPAC name is [6-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [6-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylcyclohexane-1-carboxylate
• PubChem CID: 138458785
• Molecular Formula: C26H20F5NO2
• Molecular Weight: 473.44 g/mol
• Exact Mass: 473.14
• IUPAC Name: [6-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylcyclohexane-1-carboxylate
• SMILES: CC1CCC(C(=O)Oc2ccc(-c3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)nc2)CC1
• InChI: InChI=1S/C26H20F5NO2/c1-15-2-4-16(5-3-15)25(33)34-19-7-9-23(32-14-19)17-6-8-20-18(12-17)13-22(27)21(24(20)28)10-11-26(29,30)31/h6-9,12-16H,2-5H2,1H3
• InChIKey: HCWYSQQLBVBUSI-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 39.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.44
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
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 [6-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylcyclohexane-1-carboxylate?

The IUPAC name of [6-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylcyclohexane-1-carboxylate (CID 138458785) is [6-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylcyclohexane-1-carboxylate.

What is the SMILES notation for [6-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylcyclohexane-1-carboxylate?

The canonical SMILES for [6-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylcyclohexane-1-carboxylate is CC1CCC(C(=O)Oc2ccc(-c3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)nc2)CC1.

What is the InChIKey of [6-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylcyclohexane-1-carboxylate?

The InChIKey is HCWYSQQLBVBUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F5NO2/c1-15-2-4-16(5-3-15)25(33)34-19-7-9-23(32-14-19)17-6-8-20-18(12-17)13-22(27)21(24(20)28)10-11-26(29,30)31/h6-9,12-16H,2-5H2,1H3.

What are the key properties of [6-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylcyclohexane-1-carboxylate?

[6-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylcyclohexane-1-carboxylate has a molecular weight of 473.44 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[5,7-difluoro-6-(3,3,3-trifluoroprop-1-ynyl)naphthalen-2-yl]-3-pyridinyl] 4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 138458785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).