ethyl 1-prop-2-enylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

C19H24F3NO4S — CID 25452008

IUPACethyl 1-prop-2-enylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESC=CCS(=O)(=O)N1CCC(Cc2cccc(C(F)(F)F)c2)(C(=O)OCC)CC1
InChIInChI=1S/C19H24F3NO4S/c1-3-12-28(25,26)23-10-8-18(9-11-23,17(24)27-4-2)14-15-6-5-7-16(13-15)19(20,21)22/h3,5-7,13H,1,4,8-12,14H2,2H3
InChIKeyZHSFARSYKDUWCZ-UHFFFAOYSA-N
MW419.47 g/mol
LogP3.41
Rot. Bonds7

About ethyl 1-prop-2-enylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate

ethyl 1-prop-2-enylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (PubChem CID 25452008) has the molecular formula C19H24F3NO4S and a molecular weight of 419.47 g/mol. Its IUPAC name is ethyl 1-prop-2-enylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-prop-2-enylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
PubChem CID25452008
Molecular FormulaC19H24F3NO4S
Molecular Weight419.47 g/mol
Exact Mass419.14
IUPAC Nameethyl 1-prop-2-enylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
SMILESC=CCS(=O)(=O)N1CCC(Cc2cccc(C(F)(F)F)c2)(C(=O)OCC)CC1
InChIInChI=1S/C19H24F3NO4S/c1-3-12-28(25,26)23-10-8-18(9-11-23,17(24)27-4-2)14-15-6-5-7-16(13-15)19(20,21)22/h3,5-7,13H,1,4,8-12,14H2,2H3
InChIKeyZHSFARSYKDUWCZ-UHFFFAOYSA-N
XLogP3.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 42462685
ethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 25446091
ethyl 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 26404168
ethyl 3-(aminomethyl)-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-1,2-oxazole-5-carboxylate
CID 163398294
1-[[3-(trifluoromethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 23027904
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 171699825
1-prop-2-enyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 168912860
ethyl 4-[(3-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-4-carboxylate
CID 42193901
ethyl 1-(4-acetamidophenyl)sulfonyl-4-benzylpiperidine-4-carboxylate
CID 26401018
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
ethyl 1-[4-(3-hydroxyoxetan-3-yl)benzoyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 164533340

Frequently Asked Questions

What is the IUPAC name of ethyl 1-prop-2-enylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-prop-2-enylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate (CID 25452008) is ethyl 1-prop-2-enylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-prop-2-enylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-prop-2-enylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is C=CCS(=O)(=O)N1CCC(Cc2cccc(C(F)(F)F)c2)(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-prop-2-enylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
The InChIKey is ZHSFARSYKDUWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO4S/c1-3-12-28(25,26)23-10-8-18(9-11-23,17(24)27-4-2)14-15-6-5-7-16(13-15)19(20,21)22/h3,5-7,13H,1,4,8-12,14H2,2H3.
What are the key properties of ethyl 1-prop-2-enylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate?
ethyl 1-prop-2-enylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate has a molecular weight of 419.47 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-prop-2-enylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 25452008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).