N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-bis(trifluoromethyl)benzamide

C23H30F6N2O4S — CID 16679271

IUPACN-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-bis(trifluoromethyl)benzamide
SMILESCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)(CC2CCOCC2)CC1
InChIInChI=1S/C23H30F6N2O4S/c1-2-36(33,34)31-9-7-21(8-10-31,14-16-5-11-35-12-6-16)15-30-20(32)18-4-3-17(22(24,25)26)13-19(18)23(27,28)29/h3-4,13,16H,2,5-12,14-15H2,1H3,(H,30,32)
InChIKeyRGDIHNXHKJTDAJ-UHFFFAOYSA-N
MW544.56 g/mol
LogP4.70
Rot. Bonds7

About N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-bis(trifluoromethyl)benzamide

N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-bis(trifluoromethyl)benzamide (PubChem CID 16679271) has the molecular formula C23H30F6N2O4S and a molecular weight of 544.56 g/mol. Its IUPAC name is N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-bis(trifluoromethyl)benzamide
PubChem CID16679271
Molecular FormulaC23H30F6N2O4S
Molecular Weight544.56 g/mol
Exact Mass544.18
IUPAC NameN-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-bis(trifluoromethyl)benzamide
SMILESCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)(CC2CCOCC2)CC1
InChIInChI=1S/C23H30F6N2O4S/c1-2-36(33,34)31-9-7-21(8-10-31,14-16-5-11-35-12-6-16)15-30-20(32)18-4-3-17(22(24,25)26)13-19(18)23(27,28)29/h3-4,13,16H,2,5-12,14-15H2,1H3,(H,30,32)
InChIKeyRGDIHNXHKJTDAJ-UHFFFAOYSA-N
XLogP4.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-bis(trifluoromethyl)benzamide 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-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-bis(trifluoromethyl)benzamide (CID 16679271) is N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-bis(trifluoromethyl)benzamide is CCS(=O)(=O)N1CCC(CNC(=O)c2ccc(C(F)(F)F)cc2C(F)(F)F)(CC2CCOCC2)CC1.
What is the InChIKey of N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-bis(trifluoromethyl)benzamide?
The InChIKey is RGDIHNXHKJTDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F6N2O4S/c1-2-36(33,34)31-9-7-21(8-10-31,14-16-5-11-35-12-6-16)15-30-20(32)18-4-3-17(22(24,25)26)13-19(18)23(27,28)29/h3-4,13,16H,2,5-12,14-15H2,1H3,(H,30,32).
What are the key properties of N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-bis(trifluoromethyl)benzamide?
N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-bis(trifluoromethyl)benzamide has a molecular weight of 544.56 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-2,4-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 16679271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).