3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate

C33H31F6NO2 — CID 134843065

About 3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate

3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate (PubChem CID 134843065) has the molecular formula C33H31F6NO2 and a molecular weight of 587.60 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate.

Molecular Properties

• Compound Name: 3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate
• PubChem CID: 134843065
• Molecular Formula: C33H31F6NO2
• Molecular Weight: 587.60 g/mol
• Exact Mass: 587.23
• IUPAC Name: 3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate
• SMILES: C[C@H](c1cccc2ccccc12)N(CCCc1cccc(C(F)(F)F)c1)C(=O)OCCCc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C33H31F6NO2/c1-23(29-18-6-14-26-13-2-3-17-30(26)29)40(19-7-11-24-9-4-15-27(21-24)32(34,35)36)31(41)42-20-8-12-25-10-5-16-28(22-25)33(37,38)39/h2-6,9-10,13-18,21-23H,7-8,11-12,19-20H2,1H3/t23-/m1/s1
• InChIKey: GJOPLRQGSXGLOL-HSZRJFAPSA-N
• XLogP: 9.64
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.60
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate?

The IUPAC name of 3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate (CID 134843065) is 3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate.

What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate?

The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate is C[C@H](c1cccc2ccccc12)N(CCCc1cccc(C(F)(F)F)c1)C(=O)OCCCc1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate?

The InChIKey is GJOPLRQGSXGLOL-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H31F6NO2/c1-23(29-18-6-14-26-13-2-3-17-30(26)29)40(19-7-11-24-9-4-15-27(21-24)32(34,35)36)31(41)42-20-8-12-25-10-5-16-28(22-25)33(37,38)39/h2-6,9-10,13-18,21-23H,7-8,11-12,19-20H2,1H3/t23-/m1/s1.

What are the key properties of 3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate?

3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate has a molecular weight of 587.60 g/mol, XLogP of 9.64, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(trifluoromethyl)phenyl]propyl N-[(1R)-1-naphthalen-1-ylethyl]-N-[3-[3-(trifluoromethyl)phenyl]propyl]carbamate is sourced from PubChem (CID 134843065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).