1-[[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-1-ol

C32H31F6NO — CID 138968144

About 1-[[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-1-ol

1-[[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-1-ol (PubChem CID 138968144) has the molecular formula C32H31F6NO and a molecular weight of 559.59 g/mol. Its IUPAC name is 1-[[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-1-ol.

Molecular Properties

• Compound Name: 1-[[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-1-ol
• PubChem CID: 138968144
• Molecular Formula: C32H31F6NO
• Molecular Weight: 559.59 g/mol
• Exact Mass: 559.23
• IUPAC Name: 1-[[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-1-ol
• SMILES: C[C@H](c1cccc2ccccc12)N(CCCc1cccc(C(F)(F)F)c1)C(O)CCc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C32H31F6NO/c1-22(28-16-6-12-25-11-2-3-15-29(25)28)39(19-7-10-23-8-4-13-26(20-23)31(33,34)35)30(40)18-17-24-9-5-14-27(21-24)32(36,37)38/h2-6,8-9,11-16,20-22,30,40H,7,10,17-19H2,1H3/t22-,30?/m1/s1
• InChIKey: UQCXXHWFMSIRPV-VWRCBCJMSA-N
• XLogP: 8.82
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.59
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-1-ol (CID 138968144) is 1-[[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-1-ol.

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

The canonical SMILES for 1-[[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-1-ol is C[C@H](c1cccc2ccccc12)N(CCCc1cccc(C(F)(F)F)c1)C(O)CCc1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-[[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-1-ol?

The InChIKey is UQCXXHWFMSIRPV-VWRCBCJMSA-N. The full InChI is InChI=1S/C32H31F6NO/c1-22(28-16-6-12-25-11-2-3-15-29(25)28)39(19-7-10-23-8-4-13-26(20-23)31(33,34)35)30(40)18-17-24-9-5-14-27(21-24)32(36,37)38/h2-6,8-9,11-16,20-22,30,40H,7,10,17-19H2,1H3/t22-,30?/m1/s1.

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

1-[[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-1-ol has a molecular weight of 559.59 g/mol, XLogP of 8.82, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(1R)-1-naphthalen-1-ylethyl]-[3-[3-(trifluoromethyl)phenyl]propyl]amino]-3-[3-(trifluoromethyl)phenyl]propan-1-ol is sourced from PubChem (CID 138968144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).