2-(3-quinolin-4-ylphenyl)-N-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-amine

C25H21F3N2S — CID 145434033

IUPAC2-(3-quinolin-4-ylphenyl)-N-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-amine
SMILESCC(C)(NSc1cccc(C(F)(F)F)c1)c1cccc(-c2ccnc3ccccc23)c1
InChIInChI=1S/C25H21F3N2S/c1-24(2,30-31-20-10-6-9-19(16-20)25(26,27)28)18-8-5-7-17(15-18)21-13-14-29-23-12-4-3-11-22(21)23/h3-16,30H,1-2H3
InChIKeyCJFDJOJTLJXYGR-UHFFFAOYSA-N
MW438.52 g/mol
LogP7.45
Rot. Bonds5

About 2-(3-quinolin-4-ylphenyl)-N-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-amine

2-(3-quinolin-4-ylphenyl)-N-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-amine (PubChem CID 145434033) has the molecular formula C25H21F3N2S and a molecular weight of 438.52 g/mol. Its IUPAC name is 2-(3-quinolin-4-ylphenyl)-N-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-amine.

Molecular Properties

Compound Name2-(3-quinolin-4-ylphenyl)-N-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-amine
PubChem CID145434033
Molecular FormulaC25H21F3N2S
Molecular Weight438.52 g/mol
Exact Mass438.14
IUPAC Name2-(3-quinolin-4-ylphenyl)-N-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-amine
SMILESCC(C)(NSc1cccc(C(F)(F)F)c1)c1cccc(-c2ccnc3ccccc23)c1
InChIInChI=1S/C25H21F3N2S/c1-24(2,30-31-20-10-6-9-19(16-20)25(26,27)28)18-8-5-7-17(15-18)21-13-14-29-23-12-4-3-11-22(21)23/h3-16,30H,1-2H3
InChIKeyCJFDJOJTLJXYGR-UHFFFAOYSA-N
XLogP7.45
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-quinolin-4-ylphenyl)-N-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-quinolin-4-ylphenyl)-N-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-amine?
The IUPAC name of 2-(3-quinolin-4-ylphenyl)-N-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-amine (CID 145434033) is 2-(3-quinolin-4-ylphenyl)-N-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-amine.
What is the SMILES notation for 2-(3-quinolin-4-ylphenyl)-N-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-amine?
The canonical SMILES for 2-(3-quinolin-4-ylphenyl)-N-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-amine is CC(C)(NSc1cccc(C(F)(F)F)c1)c1cccc(-c2ccnc3ccccc23)c1.
What is the InChIKey of 2-(3-quinolin-4-ylphenyl)-N-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-amine?
The InChIKey is CJFDJOJTLJXYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2S/c1-24(2,30-31-20-10-6-9-19(16-20)25(26,27)28)18-8-5-7-17(15-18)21-13-14-29-23-12-4-3-11-22(21)23/h3-16,30H,1-2H3.
What are the key properties of 2-(3-quinolin-4-ylphenyl)-N-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-amine?
2-(3-quinolin-4-ylphenyl)-N-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-amine has a molecular weight of 438.52 g/mol, XLogP of 7.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-quinolin-4-ylphenyl)-N-[3-(trifluoromethyl)phenyl]sulfanylpropan-2-amine is sourced from PubChem (CID 145434033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).