N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4,6-trifluorobenzamide

C20H21F4N3O3S — CID 59003504

IUPACN-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4,6-trifluorobenzamide
SMILESCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)cc(F)cc2F)(c2ncccc2F)CC1
InChIInChI=1S/C20H21F4N3O3S/c1-2-31(29,30)27-8-5-20(6-9-27,18-14(22)4-3-7-25-18)12-26-19(28)17-15(23)10-13(21)11-16(17)24/h3-4,7,10-11H,2,5-6,8-9,12H2,1H3,(H,26,28)
InChIKeyUDTNNJQGAINWGW-UHFFFAOYSA-N
MW459.47 g/mol
LogP2.75
Rot. Bonds6

About N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4,6-trifluorobenzamide

N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4,6-trifluorobenzamide (PubChem CID 59003504) has the molecular formula C20H21F4N3O3S and a molecular weight of 459.47 g/mol. Its IUPAC name is N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4,6-trifluorobenzamide.

Molecular Properties

Compound NameN-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4,6-trifluorobenzamide
PubChem CID59003504
Molecular FormulaC20H21F4N3O3S
Molecular Weight459.47 g/mol
Exact Mass459.12
IUPAC NameN-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4,6-trifluorobenzamide
SMILESCCS(=O)(=O)N1CCC(CNC(=O)c2c(F)cc(F)cc2F)(c2ncccc2F)CC1
InChIInChI=1S/C20H21F4N3O3S/c1-2-31(29,30)27-8-5-20(6-9-27,18-14(22)4-3-7-25-18)12-26-19(28)17-15(23)10-13(21)11-16(17)24/h3-4,7,10-11H,2,5-6,8-9,12H2,1H3,(H,26,28)
InChIKeyUDTNNJQGAINWGW-UHFFFAOYSA-N
XLogP2.75
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4,6-trifluorobenzamide 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 N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4,6-trifluorobenzamide?
The IUPAC name of N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4,6-trifluorobenzamide (CID 59003504) is N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4,6-trifluorobenzamide.
What is the SMILES notation for N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4,6-trifluorobenzamide?
The canonical SMILES for N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4,6-trifluorobenzamide is CCS(=O)(=O)N1CCC(CNC(=O)c2c(F)cc(F)cc2F)(c2ncccc2F)CC1.
What is the InChIKey of N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4,6-trifluorobenzamide?
The InChIKey is UDTNNJQGAINWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O3S/c1-2-31(29,30)27-8-5-20(6-9-27,18-14(22)4-3-7-25-18)12-26-19(28)17-15(23)10-13(21)11-16(17)24/h3-4,7,10-11H,2,5-6,8-9,12H2,1H3,(H,26,28).
What are the key properties of N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4,6-trifluorobenzamide?
N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4,6-trifluorobenzamide has a molecular weight of 459.47 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-ethylsulfonyl-4-(3-fluoro-2-pyridinyl)piperidin-4-yl]methyl]-2,4,6-trifluorobenzamide is sourced from PubChem (CID 59003504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).