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

C20H19ClF3NO4S — CID 46791128

IUPAC(3-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESO=C(OCc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H19ClF3NO4S/c21-17-5-1-3-14(11-17)13-29-19(26)15-7-9-25(10-8-15)30(27,28)18-6-2-4-16(12-18)20(22,23)24/h1-6,11-12,15H,7-10,13H2
InChIKeyIDEJZVWPXNSXCN-UHFFFAOYSA-N
MW461.89 g/mol
LogP4.50
Rot. Bonds5

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

(3-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 46791128) has the molecular formula C20H19ClF3NO4S and a molecular weight of 461.89 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID46791128
Molecular FormulaC20H19ClF3NO4S
Molecular Weight461.89 g/mol
Exact Mass461.07
IUPAC Name(3-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESO=C(OCc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H19ClF3NO4S/c21-17-5-1-3-14(11-17)13-29-19(26)15-7-9-25(10-8-15)30(27,28)18-6-2-4-16(12-18)20(22,23)24/h1-6,11-12,15H,7-10,13H2
InChIKeyIDEJZVWPXNSXCN-UHFFFAOYSA-N
XLogP4.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.89
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791129
(2-ethoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 31400592
3-cyanopropyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46675433
(3-methoxyphenyl)methyl 1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 42983013
(2-morpholin-4-yl-2-oxoethyl) 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 55319600
(5-acetyl-2-methoxyphenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 46791077
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 42974439
(3-chlorophenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7699907
N-(2,5-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 26086131
(3-morpholin-4-ylsulfonylphenyl)methyl cyclopentanecarboxylate
CID 8020326
azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
CID 26500737
[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 41236492

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of (3-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 46791128) is (3-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (3-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (3-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is O=C(OCc1cccc(Cl)c1)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (3-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is IDEJZVWPXNSXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3NO4S/c21-17-5-1-3-14(11-17)13-29-19(26)15-7-9-25(10-8-15)30(27,28)18-6-2-4-16(12-18)20(22,23)24/h1-6,11-12,15H,7-10,13H2.
What are the key properties of (3-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
(3-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 461.89 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 46791128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).