[2-amino-5-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone

C25H17ClF3NOS — CID 122188050

IUPAC[2-amino-5-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1sc(-c2ccccc2)c(Cc2ccc(C(F)(F)F)cc2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H17ClF3NOS/c26-19-12-8-16(9-13-19)22(31)21-20(14-15-6-10-18(11-7-15)25(27,28)29)23(32-24(21)30)17-4-2-1-3-5-17/h1-13H,14,30H2
InChIKeyQYKWAJKHIKQCGZ-UHFFFAOYSA-N
MW471.93 g/mol
LogP7.49
Rot. Bonds5

About [2-amino-5-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone

[2-amino-5-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (PubChem CID 122188050) has the molecular formula C25H17ClF3NOS and a molecular weight of 471.93 g/mol. Its IUPAC name is [2-amino-5-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-5-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
PubChem CID122188050
Molecular FormulaC25H17ClF3NOS
Molecular Weight471.93 g/mol
Exact Mass471.07
IUPAC Name[2-amino-5-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
SMILESNc1sc(-c2ccccc2)c(Cc2ccc(C(F)(F)F)cc2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H17ClF3NOS/c26-19-12-8-16(9-13-19)22(31)21-20(14-15-6-10-18(11-7-15)25(27,28)29)23(32-24(21)30)17-4-2-1-3-5-17/h1-13H,14,30H2
InChIKeyQYKWAJKHIKQCGZ-UHFFFAOYSA-N
XLogP7.49
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.93
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [2-amino-5-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone (CID 122188050) is [2-amino-5-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [2-amino-5-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [2-amino-5-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is Nc1sc(-c2ccccc2)c(Cc2ccc(C(F)(F)F)cc2)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-amino-5-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
The InChIKey is QYKWAJKHIKQCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3NOS/c26-19-12-8-16(9-13-19)22(31)21-20(14-15-6-10-18(11-7-15)25(27,28)29)23(32-24(21)30)17-4-2-1-3-5-17/h1-13H,14,30H2.
What are the key properties of [2-amino-5-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone?
[2-amino-5-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone has a molecular weight of 471.93 g/mol, XLogP of 7.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 122188050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).