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

C36H30F3NOS — CID 155930975

IUPACN-benzhydryl-3-phenyl-N-(3-thiophen-3-ylprop-2-ynyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESFC(F)(F)c1ccc(OC(CCN(CC#Cc2ccsc2)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=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
InChIKeyRUMOYCFUAWHZKJ-UHFFFAOYSA-N
MW581.70 g/mol
LogP9.42
Rot. Bonds10

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 NameN-benzhydryl-3-phenyl-N-(3-thiophen-3-ylprop-2-ynyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
PubChem CID155930975
Molecular FormulaC36H30F3NOS
Molecular Weight581.70 g/mol
Exact Mass581.20
IUPAC NameN-benzhydryl-3-phenyl-N-(3-thiophen-3-ylprop-2-ynyl)-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESFC(F)(F)c1ccc(OC(CCN(CC#Cc2ccsc2)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=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
InChIKeyRUMOYCFUAWHZKJ-UHFFFAOYSA-N
XLogP9.42
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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).