1-[(2R)-3-(methylsulfanylamino)-2-[[4-[2-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone

C22H31F3N2O3S — CID 166854314

IUPAC1-[(2R)-3-(methylsulfanylamino)-2-[[4-[2-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
SMILESCSNC1CCCN(C(C)=O)[C@H]1COC1CCC(c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C22H31F3N2O3S/c1-15(28)27-13-5-7-19(26-31-2)20(27)14-29-17-11-9-16(10-12-17)18-6-3-4-8-21(18)30-22(23,24)25/h3-4,6,8,16-17,19-20,26H,5,7,9-14H2,1-2H3/t16?,17?,19?,20-/m0/s1
InChIKeyIHBUAUIWXMGFRT-CSPVLLTOSA-N
MW460.56 g/mol
LogP4.88
Rot. Bonds7

About 1-[(2R)-3-(methylsulfanylamino)-2-[[4-[2-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone

1-[(2R)-3-(methylsulfanylamino)-2-[[4-[2-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone (PubChem CID 166854314) has the molecular formula C22H31F3N2O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 1-[(2R)-3-(methylsulfanylamino)-2-[[4-[2-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-3-(methylsulfanylamino)-2-[[4-[2-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
PubChem CID166854314
Molecular FormulaC22H31F3N2O3S
Molecular Weight460.56 g/mol
Exact Mass460.20
IUPAC Name1-[(2R)-3-(methylsulfanylamino)-2-[[4-[2-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
SMILESCSNC1CCCN(C(C)=O)[C@H]1COC1CCC(c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C22H31F3N2O3S/c1-15(28)27-13-5-7-19(26-31-2)20(27)14-29-17-11-9-16(10-12-17)18-6-3-4-8-21(18)30-22(23,24)25/h3-4,6,8,16-17,19-20,26H,5,7,9-14H2,1-2H3/t16?,17?,19?,20-/m0/s1
InChIKeyIHBUAUIWXMGFRT-CSPVLLTOSA-N
XLogP4.88
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R,3S)-1-acetyl-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310293
(2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide
CID 166990420
(2R)-1-acetyl-3-(dimethylsulfamoylamino)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine
CID 130336178
methyl (2R,3S)-3-(methanesulfonamido)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxylate
CID 130310104
1-[3-amino-2-[[4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166990388
N-[(2R,3S)-1-acetyl-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310251
N-[(2R,3S)-1-butanoyl-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 147487381
(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid
CID 146472089
N-[(2S,3R)-1-acetyl-2-[(3-phenylcyclobutyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 137440626
1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166990634
1-[(2R,3S)-3-(benzylsulfanyloxymethylamino)-2-[(4-propan-2-ylcyclohexyl)oxymethyl]piperidin-1-yl]ethanone
CID 166990169
1-[(2R,3S)-3-amino-2-[[4-(2,6-dimethylphenyl)cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166854217

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(methylsulfanylamino)-2-[[4-[2-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(2R)-3-(methylsulfanylamino)-2-[[4-[2-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone (CID 166854314) is 1-[(2R)-3-(methylsulfanylamino)-2-[[4-[2-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R)-3-(methylsulfanylamino)-2-[[4-[2-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R)-3-(methylsulfanylamino)-2-[[4-[2-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone is CSNC1CCCN(C(C)=O)[C@H]1COC1CCC(c2ccccc2OC(F)(F)F)CC1.
What is the InChIKey of 1-[(2R)-3-(methylsulfanylamino)-2-[[4-[2-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone?
The InChIKey is IHBUAUIWXMGFRT-CSPVLLTOSA-N. The full InChI is InChI=1S/C22H31F3N2O3S/c1-15(28)27-13-5-7-19(26-31-2)20(27)14-29-17-11-9-16(10-12-17)18-6-3-4-8-21(18)30-22(23,24)25/h3-4,6,8,16-17,19-20,26H,5,7,9-14H2,1-2H3/t16?,17?,19?,20-/m0/s1.
What are the key properties of 1-[(2R)-3-(methylsulfanylamino)-2-[[4-[2-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone?
1-[(2R)-3-(methylsulfanylamino)-2-[[4-[2-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone has a molecular weight of 460.56 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-(methylsulfanylamino)-2-[[4-[2-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 166854314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).