(2-ethoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

C22H24F3NO5S — CID 31400592

IUPAC(2-ethoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOc1ccccc1COC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H24F3NO5S/c1-2-30-20-9-4-3-6-17(20)15-31-21(27)16-10-12-26(13-11-16)32(28,29)19-8-5-7-18(14-19)22(23,24)25/h3-9,14,16H,2,10-13,15H2,1H3
InChIKeyTZILEBBRVSQEDV-UHFFFAOYSA-N
MW471.50 g/mol
LogP4.25
Rot. Bonds7

About (2-ethoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

(2-ethoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 31400592) has the molecular formula C22H24F3NO5S and a molecular weight of 471.50 g/mol. Its IUPAC name is (2-ethoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2-ethoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID31400592
Molecular FormulaC22H24F3NO5S
Molecular Weight471.50 g/mol
Exact Mass471.13
IUPAC Name(2-ethoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESCCOc1ccccc1COC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H24F3NO5S/c1-2-30-20-9-4-3-6-17(20)15-31-21(27)16-10-12-26(13-11-16)32(28,29)19-8-5-7-18(14-19)22(23,24)25/h3-9,14,16H,2,10-13,15H2,1H3
InChIKeyTZILEBBRVSQEDV-UHFFFAOYSA-N
XLogP4.25
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791129
(2-ethoxyphenyl)methyl 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739799
(5-acetyl-2-methoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791077
(3-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791128
3-cyanopropyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46675433
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 42974439
N-[(4-ethoxyphenyl)methyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 27822863
(2-morpholin-4-yl-2-oxoethyl) 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 55319600
N-pentan-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 9113986
ethyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 3816303
2-(2-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 2664294
(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 24557070

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of (2-ethoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 31400592) is (2-ethoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2-ethoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2-ethoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is CCOc1ccccc1COC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2-ethoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is TZILEBBRVSQEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO5S/c1-2-30-20-9-4-3-6-17(20)15-31-21(27)16-10-12-26(13-11-16)32(28,29)19-8-5-7-18(14-19)22(23,24)25/h3-9,14,16H,2,10-13,15H2,1H3.
What are the key properties of (2-ethoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
(2-ethoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 471.50 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 31400592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).