N-methyl-2-(4-methylsulfonylphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide

C23H27F3N2O3S — CID 70691486

IUPACN-methyl-2-(4-methylsulfonylphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
SMILESCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H27F3N2O3S/c1-27(22(29)15-17-5-9-21(10-6-17)32(2,30)31)20-11-13-28(14-12-20)16-18-3-7-19(8-4-18)23(24,25)26/h3-10,20H,11-16H2,1-2H3
InChIKeyOBCYIDQCUJDTIC-UHFFFAOYSA-N
MW468.54 g/mol
LogP3.77
Rot. Bonds6

About N-methyl-2-(4-methylsulfonylphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide

N-methyl-2-(4-methylsulfonylphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide (PubChem CID 70691486) has the molecular formula C23H27F3N2O3S and a molecular weight of 468.54 g/mol. Its IUPAC name is N-methyl-2-(4-methylsulfonylphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-methyl-2-(4-methylsulfonylphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
PubChem CID70691486
Molecular FormulaC23H27F3N2O3S
Molecular Weight468.54 g/mol
Exact Mass468.17
IUPAC NameN-methyl-2-(4-methylsulfonylphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
SMILESCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H27F3N2O3S/c1-27(22(29)15-17-5-9-21(10-6-17)32(2,30)31)20-11-13-28(14-12-20)16-18-3-7-19(8-4-18)23(24,25)26/h3-10,20H,11-16H2,1-2H3
InChIKeyOBCYIDQCUJDTIC-UHFFFAOYSA-N
XLogP3.77
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4-methylsulfonylphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of N-methyl-2-(4-methylsulfonylphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide (CID 70691486) is N-methyl-2-(4-methylsulfonylphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for N-methyl-2-(4-methylsulfonylphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for N-methyl-2-(4-methylsulfonylphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide is CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-methyl-2-(4-methylsulfonylphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide?
The InChIKey is OBCYIDQCUJDTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O3S/c1-27(22(29)15-17-5-9-21(10-6-17)32(2,30)31)20-11-13-28(14-12-20)16-18-3-7-19(8-4-18)23(24,25)26/h3-10,20H,11-16H2,1-2H3.
What are the key properties of N-methyl-2-(4-methylsulfonylphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide?
N-methyl-2-(4-methylsulfonylphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide has a molecular weight of 468.54 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4-methylsulfonylphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 70691486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).