N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide

C23H26F4N2O3S — CID 86690649

IUPACN-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESCC(=O)N1CCC(c2ccc(CN(CC(F)(F)F)S(=O)(=O)Cc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C23H26F4N2O3S/c1-17(30)28-11-9-19(10-12-28)20-7-8-21(22(24)13-20)14-29(16-23(25,26)27)33(31,32)15-18-5-3-2-4-6-18/h2-8,13,19H,9-12,14-16H2,1H3
InChIKeyNLQWEZCQLWITDR-UHFFFAOYSA-N
MW486.53 g/mol
LogP4.45
Rot. Bonds7

About N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide

N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide (PubChem CID 86690649) has the molecular formula C23H26F4N2O3S and a molecular weight of 486.53 g/mol. Its IUPAC name is N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
PubChem CID86690649
Molecular FormulaC23H26F4N2O3S
Molecular Weight486.53 g/mol
Exact Mass486.16
IUPAC NameN-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
SMILESCC(=O)N1CCC(c2ccc(CN(CC(F)(F)F)S(=O)(=O)Cc3ccccc3)c(F)c2)CC1
InChIInChI=1S/C23H26F4N2O3S/c1-17(30)28-11-9-19(10-12-28)20-7-8-21(22(24)13-20)14-29(16-23(25,26)27)33(31,32)15-18-5-3-2-4-6-18/h2-8,13,19H,9-12,14-16H2,1H3
InChIKeyNLQWEZCQLWITDR-UHFFFAOYSA-N
XLogP4.45
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The IUPAC name of N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide (CID 86690649) is N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide.
What is the SMILES notation for N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The canonical SMILES for N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide is CC(=O)N1CCC(c2ccc(CN(CC(F)(F)F)S(=O)(=O)Cc3ccccc3)c(F)c2)CC1.
What is the InChIKey of N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
The InChIKey is NLQWEZCQLWITDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N2O3S/c1-17(30)28-11-9-19(10-12-28)20-7-8-21(22(24)13-20)14-29(16-23(25,26)27)33(31,32)15-18-5-3-2-4-6-18/h2-8,13,19H,9-12,14-16H2,1H3.
What are the key properties of N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide?
N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide has a molecular weight of 486.53 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-acetylpiperidin-4-yl)-2-fluorophenyl]methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)methanesulfonamide is sourced from PubChem (CID 86690649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).