N-benzhydryl-3-phenyl-N-(3-thiophen-3-ylprop-2-ynyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

C₃₆H₃₀F₃NOS — CID 155930975

About N-benzhydryl-3-phenyl-N-(3-thiophen-3-ylprop-2-ynyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

N-benzhydryl-3-phenyl-N-(3-thiophen-3-ylprop-2-ynyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (PubChem CID 155930975) has the molecular formula C₃₆H₃₀F₃NOS and a molecular weight of 581.70 g/mol. Its IUPAC name is N-benzhydryl-3-phenyl-N-(3-thiophen-3-ylprop-2-ynyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.

Molecular Properties

• Compound Name: N-benzhydryl-3-phenyl-N-(3-thiophen-3-ylprop-2-ynyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
• PubChem CID: 155930975
• Molecular Formula: C₃₆H₃₀F₃NOS
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.20
• IUPAC Name: N-benzhydryl-3-phenyl-N-(3-thiophen-3-ylprop-2-ynyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
• SMILES: FC(F)(F)c1ccc(OC(CCN(CC#Cc2ccsc2)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C36H30F3NOS/c37-36(38,39)32-18-20-33(21-19-32)41-34(29-12-4-1-5-13-29)22-25-40(24-10-11-28-23-26-42-27-28)35(30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-9,12-21,23,26-27,34-35H,22,24-25H2
• InChIKey: RUMOYCFUAWHZKJ-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	9.42
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 N-benzhydryl-3-phenyl-N-(3-thiophen-3-ylprop-2-ynyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?

The IUPAC name of N-benzhydryl-3-phenyl-N-(3-thiophen-3-ylprop-2-ynyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine (CID 155930975) is N-benzhydryl-3-phenyl-N-(3-thiophen-3-ylprop-2-ynyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine.

What is the SMILES notation for N-benzhydryl-3-phenyl-N-(3-thiophen-3-ylprop-2-ynyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?

The canonical SMILES for N-benzhydryl-3-phenyl-N-(3-thiophen-3-ylprop-2-ynyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is FC(F)(F)c1ccc(OC(CCN(CC#Cc2ccsc2)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of N-benzhydryl-3-phenyl-N-(3-thiophen-3-ylprop-2-ynyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?

The InChIKey is RUMOYCFUAWHZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F3NOS/c37-36(38,39)32-18-20-33(21-19-32)41-34(29-12-4-1-5-13-29)22-25-40(24-10-11-28-23-26-42-27-28)35(30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-9,12-21,23,26-27,34-35H,22,24-25H2.

What are the key properties of N-benzhydryl-3-phenyl-N-(3-thiophen-3-ylprop-2-ynyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine?

N-benzhydryl-3-phenyl-N-(3-thiophen-3-ylprop-2-ynyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine has a molecular weight of 581.70 g/mol, XLogP of 9.42, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzhydryl-3-phenyl-N-(3-thiophen-3-ylprop-2-ynyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine is sourced from PubChem (CID 155930975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155930975 — identifiers, structure, computed properties (public domain)

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