2-[1-ethyl-2-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3,3,3-trifluoropropanoic acid

C16H19F4NO4S — CID 18374765

IUPAC2-[1-ethyl-2-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3,3,3-trifluoropropanoic acid
SMILESCCN1CCC(C(C(=O)O)C(F)(F)F)CC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H19F4NO4S/c1-2-21-8-7-10(14(15(22)23)16(18,19)20)9-13(21)26(24,25)12-5-3-11(17)4-6-12/h3-6,10,13-14H,2,7-9H2,1H3,(H,22,23)
InChIKeyDRFQUBMMIPYMTR-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.92
Rot. Bonds5

About 2-[1-ethyl-2-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3,3,3-trifluoropropanoic acid

2-[1-ethyl-2-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3,3,3-trifluoropropanoic acid (PubChem CID 18374765) has the molecular formula C16H19F4NO4S and a molecular weight of 397.39 g/mol. Its IUPAC name is 2-[1-ethyl-2-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[1-ethyl-2-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3,3,3-trifluoropropanoic acid
PubChem CID18374765
Molecular FormulaC16H19F4NO4S
Molecular Weight397.39 g/mol
Exact Mass397.10
IUPAC Name2-[1-ethyl-2-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3,3,3-trifluoropropanoic acid
SMILESCCN1CCC(C(C(=O)O)C(F)(F)F)CC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H19F4NO4S/c1-2-21-8-7-10(14(15(22)23)16(18,19)20)9-13(21)26(24,25)12-5-3-11(17)4-6-12/h3-6,10,13-14H,2,7-9H2,1H3,(H,22,23)
InChIKeyDRFQUBMMIPYMTR-UHFFFAOYSA-N
XLogP2.92
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-fluorophenyl)sulfonyl-1-methylpyrrolidine-2,3-diol
CID 141399560
2-ethyl-1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one
CID 145184231
1-[3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one
CID 57396619
cis-(1S,3S)-2-(4-fluorophenyl)sulfonyl-3-methylcyclopentane-1-carboxylic acid
CID 146374926
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]pentan-1-one
CID 90589548
2-ethyl-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]butan-1-one
CID 90593118
1-(4-fluorophenyl)sulfonylcyclopentane-1-carboxylic acid
CID 43519379
4-(4-fluorophenyl)sulfonyl-1-(2-methylpropyl)piperidine
CID 174897155
1-(4-fluorophenyl)sulfonylcyclohexane-1-carboxylic acid
CID 43519383
1-(4-fluorophenyl)-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone
CID 24730959
(2R)-2-(4-fluorophenyl)sulfonylpropanoic acid
CID 28753557
(Z)-5-cyclohexyl-5-(4-fluorophenyl)sulfonylpent-3-en-1-ol
CID 134968160

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-2-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[1-ethyl-2-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3,3,3-trifluoropropanoic acid (CID 18374765) is 2-[1-ethyl-2-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[1-ethyl-2-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[1-ethyl-2-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3,3,3-trifluoropropanoic acid is CCN1CCC(C(C(=O)O)C(F)(F)F)CC1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[1-ethyl-2-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3,3,3-trifluoropropanoic acid?
The InChIKey is DRFQUBMMIPYMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4NO4S/c1-2-21-8-7-10(14(15(22)23)16(18,19)20)9-13(21)26(24,25)12-5-3-11(17)4-6-12/h3-6,10,13-14H,2,7-9H2,1H3,(H,22,23).
What are the key properties of 2-[1-ethyl-2-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3,3,3-trifluoropropanoic acid?
2-[1-ethyl-2-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3,3,3-trifluoropropanoic acid has a molecular weight of 397.39 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-2-(4-fluorophenyl)sulfonylpiperidin-4-yl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 18374765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).