4-ethyl-3-methylsulfonyl-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzamide

C17H23F3N2O3S — CID 125143102

IUPAC4-ethyl-3-methylsulfonyl-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzamide
SMILESCCc1ccc(C(=O)N[C@@H]2CCCN(CC(F)(F)F)C2)cc1S(C)(=O)=O
InChIInChI=1S/C17H23F3N2O3S/c1-3-12-6-7-13(9-15(12)26(2,24)25)16(23)21-14-5-4-8-22(10-14)11-17(18,19)20/h6-7,9,14H,3-5,8,10-11H2,1-2H3,(H,21,23)/t14-/m1/s1
InChIKeyIUNHFAWJWFVTIM-CQSZACIVSA-N
MW392.44 g/mol
LogP2.41
Rot. Bonds5

About 4-ethyl-3-methylsulfonyl-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzamide

4-ethyl-3-methylsulfonyl-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzamide (PubChem CID 125143102) has the molecular formula C17H23F3N2O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 4-ethyl-3-methylsulfonyl-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-ethyl-3-methylsulfonyl-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzamide
PubChem CID125143102
Molecular FormulaC17H23F3N2O3S
Molecular Weight392.44 g/mol
Exact Mass392.14
IUPAC Name4-ethyl-3-methylsulfonyl-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzamide
SMILESCCc1ccc(C(=O)N[C@@H]2CCCN(CC(F)(F)F)C2)cc1S(C)(=O)=O
InChIInChI=1S/C17H23F3N2O3S/c1-3-12-6-7-13(9-15(12)26(2,24)25)16(23)21-14-5-4-8-22(10-14)11-17(18,19)20/h6-7,9,14H,3-5,8,10-11H2,1-2H3,(H,21,23)/t14-/m1/s1
InChIKeyIUNHFAWJWFVTIM-CQSZACIVSA-N
XLogP2.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-methylsulfonyl-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzamide?
The IUPAC name of 4-ethyl-3-methylsulfonyl-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzamide (CID 125143102) is 4-ethyl-3-methylsulfonyl-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzamide.
What is the SMILES notation for 4-ethyl-3-methylsulfonyl-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzamide?
The canonical SMILES for 4-ethyl-3-methylsulfonyl-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzamide is CCc1ccc(C(=O)N[C@@H]2CCCN(CC(F)(F)F)C2)cc1S(C)(=O)=O.
What is the InChIKey of 4-ethyl-3-methylsulfonyl-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzamide?
The InChIKey is IUNHFAWJWFVTIM-CQSZACIVSA-N. The full InChI is InChI=1S/C17H23F3N2O3S/c1-3-12-6-7-13(9-15(12)26(2,24)25)16(23)21-14-5-4-8-22(10-14)11-17(18,19)20/h6-7,9,14H,3-5,8,10-11H2,1-2H3,(H,21,23)/t14-/m1/s1.
What are the key properties of 4-ethyl-3-methylsulfonyl-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzamide?
4-ethyl-3-methylsulfonyl-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzamide has a molecular weight of 392.44 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methylsulfonyl-N-[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]benzamide is sourced from PubChem (CID 125143102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).