methyl (2R,3S)-3-(methanesulfonamido)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxylate

C22H31F3N2O5S — CID 130310104

IUPACmethyl (2R,3S)-3-(methanesulfonamido)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H31F3N2O5S/c1-31-21(28)27-13-5-8-19(26-33(2,29)30)20(27)14-32-16-11-9-15(10-12-16)17-6-3-4-7-18(17)22(23,24)25/h3-4,6-7,15-16,19-20,26H,5,8-14H2,1-2H3/t15?,16?,19-,20-/m0/s1
InChIKeySUPRYJDQUWCCTP-PNGKTBNWSA-N
MW492.56 g/mol
LogP3.90
Rot. Bonds6

About methyl (2R,3S)-3-(methanesulfonamido)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxylate

methyl (2R,3S)-3-(methanesulfonamido)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxylate (PubChem CID 130310104) has the molecular formula C22H31F3N2O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is methyl (2R,3S)-3-(methanesulfonamido)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(methanesulfonamido)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxylate
PubChem CID130310104
Molecular FormulaC22H31F3N2O5S
Molecular Weight492.56 g/mol
Exact Mass492.19
IUPAC Namemethyl (2R,3S)-3-(methanesulfonamido)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H31F3N2O5S/c1-31-21(28)27-13-5-8-19(26-33(2,29)30)20(27)14-32-16-11-9-15(10-12-16)17-6-3-4-7-18(17)22(23,24)25/h3-4,6-7,15-16,19-20,26H,5,8-14H2,1-2H3/t15?,16?,19-,20-/m0/s1
InChIKeySUPRYJDQUWCCTP-PNGKTBNWSA-N
XLogP3.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3S)-3-(methanesulfonamido)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

N-[(2R,3S)-1-butanoyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 147487381
methyl (2S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 175456724
methyl (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 130310270
N-[(2R,3S)-1-acetyl-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310293
methyl 2-[[4-[2-fluoro-6-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 178110082
(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid
CID 146472089
N-[(2R,3S)-1-acetyl-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310251
N-[(2S,3R)-1-(oxetane-3-carbonyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 146472007
N-[(2R,3S)-1-(2-hydroxypropanoyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 146472024
methyl 5-methyl-3-(methylsulfamoyl)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate
CID 154622578
N-[(2R,3S)-1-butanoyl-2-[[4-(2,4-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 148985996
methyl (2R,3S)-3-(methanesulfonamido)-2-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 130310231

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(methanesulfonamido)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of methyl (2R,3S)-3-(methanesulfonamido)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxylate (CID 130310104) is methyl (2R,3S)-3-(methanesulfonamido)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-(methanesulfonamido)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-(methanesulfonamido)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxylate is COC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of methyl (2R,3S)-3-(methanesulfonamido)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is SUPRYJDQUWCCTP-PNGKTBNWSA-N. The full InChI is InChI=1S/C22H31F3N2O5S/c1-31-21(28)27-13-5-8-19(26-33(2,29)30)20(27)14-32-16-11-9-15(10-12-16)17-6-3-4-7-18(17)22(23,24)25/h3-4,6-7,15-16,19-20,26H,5,8-14H2,1-2H3/t15?,16?,19-,20-/m0/s1.
What are the key properties of methyl (2R,3S)-3-(methanesulfonamido)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxylate?
methyl (2R,3S)-3-(methanesulfonamido)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 492.56 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(methanesulfonamido)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 130310104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).