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

C22H31F3N2O4S — CID 16679371

IUPACN-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(C(F)(F)F)cc2)(CC2CCOCC2)CC1
InChIInChI=1S/C22H31F3N2O4S/c1-2-32(29,30)27-11-9-21(10-12-27,15-17-7-13-31-14-8-17)16-26-20(28)18-3-5-19(6-4-18)22(23,24)25/h3-6,17H,2,7-16H2,1H3,(H,26,28)
InChIKeyRIRGQUKKSUQTHU-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.68
Rot. Bonds7

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

N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 16679371) has the molecular formula C22H31F3N2O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID16679371
Molecular FormulaC22H31F3N2O4S
Molecular Weight476.56 g/mol
Exact Mass476.20
IUPAC NameN-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(C(F)(F)F)cc2)(CC2CCOCC2)CC1
InChIInChI=1S/C22H31F3N2O4S/c1-2-32(29,30)27-11-9-21(10-12-27,15-17-7-13-31-14-8-17)16-26-20(28)18-3-5-19(6-4-18)22(23,24)25/h3-6,17H,2,7-16H2,1H3,(H,26,28)
InChIKeyRIRGQUKKSUQTHU-UHFFFAOYSA-N
XLogP3.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide (CID 16679371) is N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide is CCS(=O)(=O)N1CCC(CNC(=O)c2ccc(C(F)(F)F)cc2)(CC2CCOCC2)CC1.
What is the InChIKey of N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is RIRGQUKKSUQTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N2O4S/c1-2-32(29,30)27-11-9-21(10-12-27,15-17-7-13-31-14-8-17)16-26-20(28)18-3-5-19(6-4-18)22(23,24)25/h3-6,17H,2,7-16H2,1H3,(H,26,28).
What are the key properties of N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide?
N-[[1-ethylsulfonyl-4-(oxan-4-ylmethyl)piperidin-4-yl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 476.56 g/mol, XLogP of 3.68, 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]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 16679371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).