2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3-phenylsulfanylcyclohex-2-en-1-one

C20H16F3NO2S — CID 18755535

IUPAC2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3-phenylsulfanylcyclohex-2-en-1-one
SMILESCc1nc(C(F)(F)F)ccc1C(=O)C1=C(Sc2ccccc2)CCCC1=O
InChIInChI=1S/C20H16F3NO2S/c1-12-14(10-11-17(24-12)20(21,22)23)19(26)18-15(25)8-5-9-16(18)27-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3
InChIKeyYJTXXKVRSOLTRV-UHFFFAOYSA-N
MW391.41 g/mol
LogP5.39
Rot. Bonds4

About 2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3-phenylsulfanylcyclohex-2-en-1-one

2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3-phenylsulfanylcyclohex-2-en-1-one (PubChem CID 18755535) has the molecular formula C20H16F3NO2S and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3-phenylsulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3-phenylsulfanylcyclohex-2-en-1-one
PubChem CID18755535
Molecular FormulaC20H16F3NO2S
Molecular Weight391.41 g/mol
Exact Mass391.09
IUPAC Name2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3-phenylsulfanylcyclohex-2-en-1-one
SMILESCc1nc(C(F)(F)F)ccc1C(=O)C1=C(Sc2ccccc2)CCCC1=O
InChIInChI=1S/C20H16F3NO2S/c1-12-14(10-11-17(24-12)20(21,22)23)19(26)18-15(25)8-5-9-16(18)27-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3
InChIKeyYJTXXKVRSOLTRV-UHFFFAOYSA-N
XLogP5.39
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.41
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3-phenylsulfanylcyclohex-2-en-1-one?
The IUPAC name of 2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3-phenylsulfanylcyclohex-2-en-1-one (CID 18755535) is 2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3-phenylsulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3-phenylsulfanylcyclohex-2-en-1-one?
The canonical SMILES for 2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3-phenylsulfanylcyclohex-2-en-1-one is Cc1nc(C(F)(F)F)ccc1C(=O)C1=C(Sc2ccccc2)CCCC1=O.
What is the InChIKey of 2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3-phenylsulfanylcyclohex-2-en-1-one?
The InChIKey is YJTXXKVRSOLTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO2S/c1-12-14(10-11-17(24-12)20(21,22)23)19(26)18-15(25)8-5-9-16(18)27-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3.
What are the key properties of 2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3-phenylsulfanylcyclohex-2-en-1-one?
2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3-phenylsulfanylcyclohex-2-en-1-one has a molecular weight of 391.41 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-3-phenylsulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 18755535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).