2-fluoro-1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C16H19F4NO3S — CID 155947237

IUPAC2-fluoro-1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCS(=O)(=O)CC1CCCN(C(=O)C(F)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H19F4NO3S/c1-25(23,24)10-11-3-2-8-21(9-11)15(22)14(17)12-4-6-13(7-5-12)16(18,19)20/h4-7,11,14H,2-3,8-10H2,1H3
InChIKeyPYWVYBVWQZGGHS-UHFFFAOYSA-N
MW381.39 g/mol
LogP3.00
Rot. Bonds4

About 2-fluoro-1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

2-fluoro-1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 155947237) has the molecular formula C16H19F4NO3S and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-fluoro-1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-fluoro-1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID155947237
Molecular FormulaC16H19F4NO3S
Molecular Weight381.39 g/mol
Exact Mass381.10
IUPAC Name2-fluoro-1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCS(=O)(=O)CC1CCCN(C(=O)C(F)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H19F4NO3S/c1-25(23,24)10-11-3-2-8-21(9-11)15(22)14(17)12-4-6-13(7-5-12)16(18,19)20/h4-7,11,14H,2-3,8-10H2,1H3
InChIKeyPYWVYBVWQZGGHS-UHFFFAOYSA-N
XLogP3.00
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[3-(methylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 119395730
(3S)-3-(hydroxymethyl)-N-[(2R)-2-[4-(trifluoromethyl)phenyl]propyl]piperidine-1-carboxamide
CID 99832587
N-cyclopropyl-3-(methylsulfonylmethyl)piperidine-1-carboxamide
CID 146083111
(3S)-3-(methylsulfonylmethyl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-1-carboxamide
CID 129488491
7-[2-fluoro-2-[4-(trifluoromethyl)phenyl]acetyl]-1,3,4,5,5a,6,8,8a-octahydropyrrolo[3,4-b]azepin-2-one
CID 166281779
(3S)-N-(2,4-difluorophenyl)-3-(methylsulfonylmethyl)piperidine-1-carboxamide
CID 97271544
1-[(3R)-3-aminopyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 119410179
(2,3-dimethylphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone
CID 122132317
[3-(2-aminoethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63765933
3-[[methyl-[2,2,2-trifluoro-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]azetidine-1-carboxylic acid
CID 155142050
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-methyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 119484156
(2R)-1-[(3R)-3-aminopiperidin-1-yl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 124593410

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-fluoro-1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 155947237) is 2-fluoro-1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-fluoro-1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-fluoro-1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is CS(=O)(=O)CC1CCCN(C(=O)C(F)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-fluoro-1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is PYWVYBVWQZGGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4NO3S/c1-25(23,24)10-11-3-2-8-21(9-11)15(22)14(17)12-4-6-13(7-5-12)16(18,19)20/h4-7,11,14H,2-3,8-10H2,1H3.
What are the key properties of 2-fluoro-1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
2-fluoro-1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 381.39 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[3-(methylsulfonylmethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 155947237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).