[2-(trifluoromethyl)phenyl]methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate

C21H22F3NO4S — CID 2576530

IUPAC[2-(trifluoromethyl)phenyl]methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCc1ccccc1C(F)(F)F
InChIInChI=1S/C21H22F3NO4S/c1-15-9-10-17(30(27,28)25-11-5-2-6-12-25)13-18(15)20(26)29-14-16-7-3-4-8-19(16)21(22,23)24/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3
InChIKeyAITMZRJAWDJKFH-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.55
Rot. Bonds5

About [2-(trifluoromethyl)phenyl]methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate

[2-(trifluoromethyl)phenyl]methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 2576530) has the molecular formula C21H22F3NO4S and a molecular weight of 441.47 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
PubChem CID2576530
Molecular FormulaC21H22F3NO4S
Molecular Weight441.47 g/mol
Exact Mass441.12
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCc1ccccc1C(F)(F)F
InChIInChI=1S/C21H22F3NO4S/c1-15-9-10-17(30(27,28)25-11-5-2-6-12-25)13-18(15)20(26)29-14-16-7-3-4-8-19(16)21(22,23)24/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3
InChIKeyAITMZRJAWDJKFH-UHFFFAOYSA-N
XLogP4.55
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 ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(trifluoromethyl)phenyl]methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate (CID 2576530) is [2-(trifluoromethyl)phenyl]methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)OCc1ccccc1C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is AITMZRJAWDJKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4S/c1-15-9-10-17(30(27,28)25-11-5-2-6-12-25)13-18(15)20(26)29-14-16-7-3-4-8-19(16)21(22,23)24/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3.
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate?
[2-(trifluoromethyl)phenyl]methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 441.47 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2576530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).