2-amino-4-methylsulfonyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

C11H17F3N2O3S — CID 114489834

IUPAC2-amino-4-methylsulfonyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O3S/c1-20(18,19)7-4-9(15)10(17)16-5-2-8(3-6-16)11(12,13)14/h2,9H,3-7,15H2,1H3
InChIKeyXXDNOQVARABDJP-UHFFFAOYSA-N
MW314.33 g/mol
LogP0.47
Rot. Bonds4

About 2-amino-4-methylsulfonyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one

2-amino-4-methylsulfonyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (PubChem CID 114489834) has the molecular formula C11H17F3N2O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-amino-4-methylsulfonyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.

Molecular Properties

Compound Name2-amino-4-methylsulfonyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
PubChem CID114489834
Molecular FormulaC11H17F3N2O3S
Molecular Weight314.33 g/mol
Exact Mass314.09
IUPAC Name2-amino-4-methylsulfonyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H17F3N2O3S/c1-20(18,19)7-4-9(15)10(17)16-5-2-8(3-6-16)11(12,13)14/h2,9H,3-7,15H2,1H3
InChIKeyXXDNOQVARABDJP-UHFFFAOYSA-N
XLogP0.47
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 104930306
(2R)-2-amino-4-methylsulfanyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one
CID 113591619
2-(1,1-dioxo-1,4-thiazinan-3-yl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114489825
2-amino-N-ethyl-N-(2-methylprop-2-enyl)-4-methylsulfonylbutanamide
CID 24703237
(2R)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one
CID 104921224
(2S)-2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one
CID 104921225
2-amino-N-(3-methylbut-2-enyl)-4-methylsulfonylbutanamide
CID 106187010
(2R)-2-amino-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one
CID 106313838
(2S)-2-amino-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfanylbutan-1-one
CID 106313962
2-amino-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one
CID 114172279
2-amino-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one
CID 114409335
2-amino-1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4-methylsulfonylbutan-1-one
CID 114459944

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfonyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The IUPAC name of 2-amino-4-methylsulfonyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one (CID 114489834) is 2-amino-4-methylsulfonyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one.
What is the SMILES notation for 2-amino-4-methylsulfonyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The canonical SMILES for 2-amino-4-methylsulfonyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is CS(=O)(=O)CCC(N)C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2-amino-4-methylsulfonyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
The InChIKey is XXDNOQVARABDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3S/c1-20(18,19)7-4-9(15)10(17)16-5-2-8(3-6-16)11(12,13)14/h2,9H,3-7,15H2,1H3.
What are the key properties of 2-amino-4-methylsulfonyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one?
2-amino-4-methylsulfonyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one has a molecular weight of 314.33 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfonyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]butan-1-one is sourced from PubChem (CID 114489834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).