N-[(2R,3S)-1-acetyl-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide

C22H31F3N2O4S — CID 130310251

IUPACN-[(2R,3S)-1-acetyl-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H31F3N2O4S/c1-15(28)27-12-4-7-20(26-32(2,29)30)21(27)14-31-19-10-8-16(9-11-19)17-5-3-6-18(13-17)22(23,24)25/h3,5-6,13,16,19-21,26H,4,7-12,14H2,1-2H3/t16?,19?,20-,21-/m0/s1
InChIKeyDTSYXLCOQUYBHZ-APHPEJJXSA-N
MW476.56 g/mol
LogP3.68
Rot. Bonds6

About N-[(2R,3S)-1-acetyl-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide

N-[(2R,3S)-1-acetyl-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide (PubChem CID 130310251) has the molecular formula C22H31F3N2O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is N-[(2R,3S)-1-acetyl-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-acetyl-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
PubChem CID130310251
Molecular FormulaC22H31F3N2O4S
Molecular Weight476.56 g/mol
Exact Mass476.20
IUPAC NameN-[(2R,3S)-1-acetyl-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
SMILESCC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H31F3N2O4S/c1-15(28)27-12-4-7-20(26-32(2,29)30)21(27)14-31-19-10-8-16(9-11-19)17-5-3-6-18(13-17)22(23,24)25/h3,5-6,13,16,19-21,26H,4,7-12,14H2,1-2H3/t16?,19?,20-,21-/m0/s1
InChIKeyDTSYXLCOQUYBHZ-APHPEJJXSA-N
XLogP3.68
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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-[(2R,3S)-1-acetyl-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(2R,3S)-1-acetyl-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide (CID 130310251) is N-[(2R,3S)-1-acetyl-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(2R,3S)-1-acetyl-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(2R,3S)-1-acetyl-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide is CC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[(2R,3S)-1-acetyl-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
The InChIKey is DTSYXLCOQUYBHZ-APHPEJJXSA-N. The full InChI is InChI=1S/C22H31F3N2O4S/c1-15(28)27-12-4-7-20(26-32(2,29)30)21(27)14-31-19-10-8-16(9-11-19)17-5-3-6-18(13-17)22(23,24)25/h3,5-6,13,16,19-21,26H,4,7-12,14H2,1-2H3/t16?,19?,20-,21-/m0/s1.
What are the key properties of N-[(2R,3S)-1-acetyl-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide?
N-[(2R,3S)-1-acetyl-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide has a molecular weight of 476.56 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-acetyl-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide is sourced from PubChem (CID 130310251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).