[4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl] 2,2,2-trifluoroacetate

C14H14F3NO4S — CID 142687385

IUPAC[4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)c1ccc(C2=CCN(OC(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C14H14F3NO4S/c1-23(20,21)12-4-2-10(3-5-12)11-6-8-18(9-7-11)22-13(19)14(15,16)17/h2-6H,7-9H2,1H3
InChIKeyFOHUKKVJUYLOQM-UHFFFAOYSA-N
MW349.33 g/mol
LogP2.20
Rot. Bonds3

About [4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl] 2,2,2-trifluoroacetate

[4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 142687385) has the molecular formula C14H14F3NO4S and a molecular weight of 349.33 g/mol. Its IUPAC name is [4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl] 2,2,2-trifluoroacetate
PubChem CID142687385
Molecular FormulaC14H14F3NO4S
Molecular Weight349.33 g/mol
Exact Mass349.06
IUPAC Name[4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl] 2,2,2-trifluoroacetate
SMILESCS(=O)(=O)c1ccc(C2=CCN(OC(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C14H14F3NO4S/c1-23(20,21)12-4-2-10(3-5-12)11-6-8-18(9-7-11)22-13(19)14(15,16)17/h2-6H,7-9H2,1H3
InChIKeyFOHUKKVJUYLOQM-UHFFFAOYSA-N
XLogP2.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl] 2,2,2-trifluoroacetate
CID 87510173
tert-butyl 4-[4-(4-methylsulfonylphenoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 46199747
[4-[4-[2-(azetidin-3-yl)ethynyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl] 2-methyl-2-methylsulfonylbutanoate
CID 175283897
4-(4-ethylphenyl)-1-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridine
CID 133452191
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
(4-methylsulfonylphenyl)-[4-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 69137732
4-[5-fluoro-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 67083188
tert-butyl 4-[5-(4-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122602748
[4-[4-carbamoyl-3-(4-methylsulfonylanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidin-1-yl] 2,2,2-trifluoroacetate
CID 90331741
(2S)-1-[4-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-methylsulfonylpropan-1-one
CID 94029523
(3R)-3-ethyl-3-[4-[[4-[[4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]methoxy]phenyl]hex-4-ynoic acid
CID 163680459
tert-butyl 4-[5-methoxy-6-[(4-methylsulfonylphenoxy)methyl]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67083295

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl] 2,2,2-trifluoroacetate (CID 142687385) is [4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl] 2,2,2-trifluoroacetate is CS(=O)(=O)c1ccc(C2=CCN(OC(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of [4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is FOHUKKVJUYLOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO4S/c1-23(20,21)12-4-2-10(3-5-12)11-6-8-18(9-7-11)22-13(19)14(15,16)17/h2-6H,7-9H2,1H3.
What are the key properties of [4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl] 2,2,2-trifluoroacetate?
[4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 349.33 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylsulfonylphenyl)-3,6-dihydro-2H-pyridin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 142687385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).