2,2,2-trifluoro-N-[1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidin-4-yl]acetamide

C16H21F3N2O4S — CID 108559128

IUPAC2,2,2-trifluoro-N-[1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidin-4-yl]acetamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCC(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H21F3N2O4S/c1-10-8-13(25-3)14(9-11(10)2)26(23,24)21-6-4-12(5-7-21)20-15(22)16(17,18)19/h8-9,12H,4-7H2,1-3H3,(H,20,22)
InChIKeyIKAPFXAGUAQUCW-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.14
Rot. Bonds4

About 2,2,2-trifluoro-N-[1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidin-4-yl]acetamide

2,2,2-trifluoro-N-[1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidin-4-yl]acetamide (PubChem CID 108559128) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidin-4-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidin-4-yl]acetamide
PubChem CID108559128
Molecular FormulaC16H21F3N2O4S
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC Name2,2,2-trifluoro-N-[1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidin-4-yl]acetamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)N1CCC(NC(=O)C(F)(F)F)CC1
InChIInChI=1S/C16H21F3N2O4S/c1-10-8-13(25-3)14(9-11(10)2)26(23,24)21-6-4-12(5-7-21)20-15(22)16(17,18)19/h8-9,12H,4-7H2,1-3H3,(H,20,22)
InChIKeyIKAPFXAGUAQUCW-UHFFFAOYSA-N
XLogP2.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidin-4-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidin-4-yl]acetamide (CID 108559128) is 2,2,2-trifluoro-N-[1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidin-4-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidin-4-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidin-4-yl]acetamide is COc1cc(C)c(C)cc1S(=O)(=O)N1CCC(NC(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidin-4-yl]acetamide?
The InChIKey is IKAPFXAGUAQUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4S/c1-10-8-13(25-3)14(9-11(10)2)26(23,24)21-6-4-12(5-7-21)20-15(22)16(17,18)19/h8-9,12H,4-7H2,1-3H3,(H,20,22).
What are the key properties of 2,2,2-trifluoro-N-[1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidin-4-yl]acetamide?
2,2,2-trifluoro-N-[1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidin-4-yl]acetamide has a molecular weight of 394.42 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidin-4-yl]acetamide is sourced from PubChem (CID 108559128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).