[4-(trifluoromethyl)phenyl]methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate

C21H22F3NO4S — CID 27268153

IUPAC[4-(trifluoromethyl)phenyl]methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H22F3NO4S/c1-15-2-8-19(9-3-15)30(27,28)25-12-10-17(11-13-25)20(26)29-14-16-4-6-18(7-5-16)21(22,23)24/h2-9,17H,10-14H2,1H3
InChIKeyLWMSGOMEYHIXIX-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.16
Rot. Bonds5

About [4-(trifluoromethyl)phenyl]methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate

[4-(trifluoromethyl)phenyl]methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 27268153) has the molecular formula C21H22F3NO4S and a molecular weight of 441.47 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID27268153
Molecular FormulaC21H22F3NO4S
Molecular Weight441.47 g/mol
Exact Mass441.12
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccc(C(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C21H22F3NO4S/c1-15-2-8-19(9-3-15)30(27,28)25-12-10-17(11-13-25)20(26)29-14-16-4-6-18(7-5-16)21(22,23)24/h2-9,17H,10-14H2,1H3
InChIKeyLWMSGOMEYHIXIX-UHFFFAOYSA-N
XLogP4.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (CID 27268153) is [4-(trifluoromethyl)phenyl]methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccc(C(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is LWMSGOMEYHIXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4S/c1-15-2-8-19(9-3-15)30(27,28)25-12-10-17(11-13-25)20(26)29-14-16-4-6-18(7-5-16)21(22,23)24/h2-9,17H,10-14H2,1H3.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
[4-(trifluoromethyl)phenyl]methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 441.47 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 27268153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).