3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one

C26H26F3NOS — CID 2733067

IUPAC3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(C)Cc1ccc(C(=O)CC(Sc2ccccc2N)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H26F3NOS/c1-17(2)15-18-7-9-19(10-8-18)23(31)16-25(32-24-6-4-3-5-22(24)30)20-11-13-21(14-12-20)26(27,28)29/h3-14,17,25H,15-16,30H2,1-2H3
InChIKeyYNPGUFALLUXDFN-UHFFFAOYSA-N
MW457.56 g/mol
LogP7.59
Rot. Bonds8

About 3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one

3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 2733067) has the molecular formula C26H26F3NOS and a molecular weight of 457.56 g/mol. Its IUPAC name is 3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID2733067
Molecular FormulaC26H26F3NOS
Molecular Weight457.56 g/mol
Exact Mass457.17
IUPAC Name3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCC(C)Cc1ccc(C(=O)CC(Sc2ccccc2N)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H26F3NOS/c1-17(2)15-18-7-9-19(10-8-18)23(31)16-25(32-24-6-4-3-5-22(24)30)20-11-13-21(14-12-20)26(27,28)29/h3-14,17,25H,15-16,30H2,1-2H3
InChIKeyYNPGUFALLUXDFN-UHFFFAOYSA-N
XLogP7.59
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one (CID 2733067) is 3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one is CC(C)Cc1ccc(C(=O)CC(Sc2ccccc2N)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is YNPGUFALLUXDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NOS/c1-17(2)15-18-7-9-19(10-8-18)23(31)16-25(32-24-6-4-3-5-22(24)30)20-11-13-21(14-12-20)26(27,28)29/h3-14,17,25H,15-16,30H2,1-2H3.
What are the key properties of 3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one?
3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 457.56 g/mol, XLogP of 7.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)sulfanyl-1-[4-(2-methylpropyl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 2733067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).