[3-(trifluoromethyl)phenyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate

C19H17F4NO4S — CID 166181785

IUPAC[3-(trifluoromethyl)phenyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESO=C(Oc1cccc(C(F)(F)F)c1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C19H17F4NO4S/c20-15-6-8-17(9-7-15)29(26,27)24-10-2-3-13(12-24)18(25)28-16-5-1-4-14(11-16)19(21,22)23/h1,4-9,11,13H,2-3,10,12H2
InChIKeyANDDOZGLZPTDEG-UHFFFAOYSA-N
MW431.41 g/mol
LogP3.85
Rot. Bonds4

About [3-(trifluoromethyl)phenyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate

[3-(trifluoromethyl)phenyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 166181785) has the molecular formula C19H17F4NO4S and a molecular weight of 431.41 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
PubChem CID166181785
Molecular FormulaC19H17F4NO4S
Molecular Weight431.41 g/mol
Exact Mass431.08
IUPAC Name[3-(trifluoromethyl)phenyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
SMILESO=C(Oc1cccc(C(F)(F)F)c1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C19H17F4NO4S/c20-15-6-8-17(9-7-15)29(26,27)24-10-2-3-13(12-24)18(25)28-16-5-1-4-14(11-16)19(21,22)23/h1,4-9,11,13H,2-3,10,12H2
InChIKeyANDDOZGLZPTDEG-UHFFFAOYSA-N
XLogP3.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 43013495
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 3463250
1-(4-fluorophenyl)sulfonyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
CID 17440165
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]piperidine-3-carboxamide
CID 40790617
(3-carbamoylphenyl) 1-(4-bromophenyl)sulfonylpiperidine-3-carboxylate
CID 55828087
cyclohexyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 18226686
(3-methoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 55414190
(3R)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 778314
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130
(3R)-1-(4-fluorophenyl)sulfonyl-N-(3-methoxyphenyl)-N-methylpiperidine-3-carboxamide
CID 100800356
1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 74645148
ethyl (3S)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylate
CID 81307363

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate (CID 166181785) is [3-(trifluoromethyl)phenyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is O=C(Oc1cccc(C(F)(F)F)c1)C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is ANDDOZGLZPTDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4NO4S/c20-15-6-8-17(9-7-15)29(26,27)24-10-2-3-13(12-24)18(25)28-16-5-1-4-14(11-16)19(21,22)23/h1,4-9,11,13H,2-3,10,12H2.
What are the key properties of [3-(trifluoromethyl)phenyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate?
[3-(trifluoromethyl)phenyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 431.41 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 1-(4-fluorophenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 166181785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).