3-methyl-3-(3-phenylpropylsulfanyl)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one

C20H22F3NOS — CID 58287622

IUPAC3-methyl-3-(3-phenylpropylsulfanyl)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
SMILESCC(C)(SCCCc1ccccc1)C(=O)Cc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H22F3NOS/c1-19(2,26-12-6-9-15-7-4-3-5-8-15)18(25)13-17-11-10-16(14-24-17)20(21,22)23/h3-5,7-8,10-11,14H,6,9,12-13H2,1-2H3
InChIKeyKXVAAWJQUIUDRU-UHFFFAOYSA-N
MW381.46 g/mol
LogP5.36
Rot. Bonds8

About 3-methyl-3-(3-phenylpropylsulfanyl)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one

3-methyl-3-(3-phenylpropylsulfanyl)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one (PubChem CID 58287622) has the molecular formula C20H22F3NOS and a molecular weight of 381.46 g/mol. Its IUPAC name is 3-methyl-3-(3-phenylpropylsulfanyl)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one.

Molecular Properties

Compound Name3-methyl-3-(3-phenylpropylsulfanyl)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
PubChem CID58287622
Molecular FormulaC20H22F3NOS
Molecular Weight381.46 g/mol
Exact Mass381.14
IUPAC Name3-methyl-3-(3-phenylpropylsulfanyl)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
SMILESCC(C)(SCCCc1ccccc1)C(=O)Cc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C20H22F3NOS/c1-19(2,26-12-6-9-15-7-4-3-5-8-15)18(25)13-17-11-10-16(14-24-17)20(21,22)23/h3-5,7-8,10-11,14H,6,9,12-13H2,1-2H3
InChIKeyKXVAAWJQUIUDRU-UHFFFAOYSA-N
XLogP5.36
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.46
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3-phenylpropylsulfanyl)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one?
The IUPAC name of 3-methyl-3-(3-phenylpropylsulfanyl)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one (CID 58287622) is 3-methyl-3-(3-phenylpropylsulfanyl)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one.
What is the SMILES notation for 3-methyl-3-(3-phenylpropylsulfanyl)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one?
The canonical SMILES for 3-methyl-3-(3-phenylpropylsulfanyl)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one is CC(C)(SCCCc1ccccc1)C(=O)Cc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-methyl-3-(3-phenylpropylsulfanyl)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one?
The InChIKey is KXVAAWJQUIUDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NOS/c1-19(2,26-12-6-9-15-7-4-3-5-8-15)18(25)13-17-11-10-16(14-24-17)20(21,22)23/h3-5,7-8,10-11,14H,6,9,12-13H2,1-2H3.
What are the key properties of 3-methyl-3-(3-phenylpropylsulfanyl)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one?
3-methyl-3-(3-phenylpropylsulfanyl)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one has a molecular weight of 381.46 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3-phenylpropylsulfanyl)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one is sourced from PubChem (CID 58287622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).