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

C16H20F3NOS — CID 58287549

IUPAC3-(cyclobutylmethylsulfanyl)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
SMILESCC(C)(SCC1CCC1)C(=O)Cc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H20F3NOS/c1-15(2,22-10-11-4-3-5-11)14(21)8-13-7-6-12(9-20-13)16(17,18)19/h6-7,9,11H,3-5,8,10H2,1-2H3
InChIKeySMDJLPPGXXCEFK-UHFFFAOYSA-N
MW331.40 g/mol
LogP4.52
Rot. Bonds6

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

3-(cyclobutylmethylsulfanyl)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one (PubChem CID 58287549) has the molecular formula C16H20F3NOS and a molecular weight of 331.40 g/mol. Its IUPAC name is 3-(cyclobutylmethylsulfanyl)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one.

Molecular Properties

Compound Name3-(cyclobutylmethylsulfanyl)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
PubChem CID58287549
Molecular FormulaC16H20F3NOS
Molecular Weight331.40 g/mol
Exact Mass331.12
IUPAC Name3-(cyclobutylmethylsulfanyl)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
SMILESCC(C)(SCC1CCC1)C(=O)Cc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H20F3NOS/c1-15(2,22-10-11-4-3-5-11)14(21)8-13-7-6-12(9-20-13)16(17,18)19/h6-7,9,11H,3-5,8,10H2,1-2H3
InChIKeySMDJLPPGXXCEFK-UHFFFAOYSA-N
XLogP4.52
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclohexylamino)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 58374277
3-methyl-3-(3-phenylpropylsulfanyl)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 58287622
3-methyl-3-(propan-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 58374265
1-[(2S)-piperidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58563887
4-[[2-methyl-1-oxo-1-[[5-(trifluoromethyl)-2-pyridinyl]amino]propan-2-yl]sulfanylmethyl]piperidine-1-carboxylic acid
CID 151338790
2-methyl-N-(oxan-4-yl)-3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]butane-2-sulfonamide
CID 59634334
tert-butyl (2S)-2-[2-[5-(trifluoromethyl)-2-pyridinyl]acetyl]piperidine-1-carboxylate
CID 58563799
1-[(2R)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 158966559
1-[4-(propan-2-ylsulfonylmethyl)piperidin-1-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58144853
4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 12035528
4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]cyclohexan-1-amine
CID 73439156
2-[(1-tert-butylcyclopropyl)methyl]-5-(trifluoromethyl)pyridine
CID 118329262

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethylsulfanyl)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one?
The IUPAC name of 3-(cyclobutylmethylsulfanyl)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one (CID 58287549) is 3-(cyclobutylmethylsulfanyl)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one.
What is the SMILES notation for 3-(cyclobutylmethylsulfanyl)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one?
The canonical SMILES for 3-(cyclobutylmethylsulfanyl)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one is CC(C)(SCC1CCC1)C(=O)Cc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-(cyclobutylmethylsulfanyl)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one?
The InChIKey is SMDJLPPGXXCEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NOS/c1-15(2,22-10-11-4-3-5-11)14(21)8-13-7-6-12(9-20-13)16(17,18)19/h6-7,9,11H,3-5,8,10H2,1-2H3.
What are the key properties of 3-(cyclobutylmethylsulfanyl)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one?
3-(cyclobutylmethylsulfanyl)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one has a molecular weight of 331.40 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethylsulfanyl)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one is sourced from PubChem (CID 58287549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).