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

C23H26F4N2O3S — CID 70687331

IUPAC2-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
SMILESCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1F)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H26F4N2O3S/c1-28(22(30)13-17-5-8-20(14-21(17)24)33(2,31)32)19-9-11-29(12-10-19)15-16-3-6-18(7-4-16)23(25,26)27/h3-8,14,19H,9-13,15H2,1-2H3
InChIKeyPJKKZSMSDDSMEJ-UHFFFAOYSA-N
MW486.53 g/mol
LogP3.91
Rot. Bonds6

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

2-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide (PubChem CID 70687331) has the molecular formula C23H26F4N2O3S and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
PubChem CID70687331
Molecular FormulaC23H26F4N2O3S
Molecular Weight486.53 g/mol
Exact Mass486.16
IUPAC Name2-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide
SMILESCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1F)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H26F4N2O3S/c1-28(22(30)13-17-5-8-20(14-21(17)24)33(2,31)32)19-9-11-29(12-10-19)15-16-3-6-18(7-4-16)23(25,26)27/h3-8,14,19H,9-13,15H2,1-2H3
InChIKeyPJKKZSMSDDSMEJ-UHFFFAOYSA-N
XLogP3.91
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide (CID 70687331) is 2-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide is CN(C(=O)Cc1ccc(S(C)(=O)=O)cc1F)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide?
The InChIKey is PJKKZSMSDDSMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N2O3S/c1-28(22(30)13-17-5-8-20(14-21(17)24)33(2,31)32)19-9-11-29(12-10-19)15-16-3-6-18(7-4-16)23(25,26)27/h3-8,14,19H,9-13,15H2,1-2H3.
What are the key properties of 2-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide?
2-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide has a molecular weight of 486.53 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methylsulfonylphenyl)-N-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 70687331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).