(2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide

C23H34F3N3O2S — CID 166990420

IUPAC(2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC[C@H](NSC)[C@@H]1COC1CCC(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H34F3N3O2S/c1-3-27-22(30)29-13-5-8-20(28-32-2)21(29)15-31-19-11-9-16(10-12-19)17-6-4-7-18(14-17)23(24,25)26/h4,6-7,14,16,19-21,28H,3,5,8-13,15H2,1-2H3,(H,27,30)/t16?,19?,20-,21-/m0/s1
InChIKeyILMOUKXKVFRSPS-APHPEJJXSA-N
MW473.61 g/mol
LogP5.18
Rot. Bonds7

About (2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide

(2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide (PubChem CID 166990420) has the molecular formula C23H34F3N3O2S and a molecular weight of 473.61 g/mol. Its IUPAC name is (2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide
PubChem CID166990420
Molecular FormulaC23H34F3N3O2S
Molecular Weight473.61 g/mol
Exact Mass473.23
IUPAC Name(2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC[C@H](NSC)[C@@H]1COC1CCC(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H34F3N3O2S/c1-3-27-22(30)29-13-5-8-20(28-32-2)21(29)15-31-19-11-9-16(10-12-19)17-6-4-7-18(14-17)23(24,25)26/h4,6-7,14,16,19-21,28H,3,5,8-13,15H2,1-2H3,(H,27,30)/t16?,19?,20-,21-/m0/s1
InChIKeyILMOUKXKVFRSPS-APHPEJJXSA-N
XLogP5.18
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.61
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310251
3-amino-N-ethyl-2-[[4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide
CID 166854020
1-[(2R,3S)-3-amino-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166990634
(2R,3S)-3-amino-N-ethyl-2-[[4-[3-(fluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide
CID 166990421
1-[(2R)-3-(methylsulfanylamino)-2-[[4-[2-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166854314
(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid
CID 146472089
1-[3-amino-2-[[4-[3-(trifluoromethoxy)phenyl]cyclohexyl]oxymethyl]piperidin-1-yl]ethanone
CID 166990388
methyl (2S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 175456724
ethyl (3S)-4,4,4-trifluoro-3-[[(3R)-3-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]butanoate
CID 124674520
ethane;N-ethyl-11,11-difluoro-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-3-oxa-1,8-diazaspiro[5.5]undecane-8-carboxamide
CID 166107747
N-ethyl-2,2-dioxo-7-[(4-phenylcyclohexyl)oxymethyl]-2λ6-thia-1,8-diazaspiro[5.5]undecane-8-carboxamide
CID 166107465
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide?
The IUPAC name of (2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide (CID 166990420) is (2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide.
What is the SMILES notation for (2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide?
The canonical SMILES for (2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide is CCNC(=O)N1CCC[C@H](NSC)[C@@H]1COC1CCC(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide?
The InChIKey is ILMOUKXKVFRSPS-APHPEJJXSA-N. The full InChI is InChI=1S/C23H34F3N3O2S/c1-3-27-22(30)29-13-5-8-20(28-32-2)21(29)15-31-19-11-9-16(10-12-19)17-6-4-7-18(14-17)23(24,25)26/h4,6-7,14,16,19-21,28H,3,5,8-13,15H2,1-2H3,(H,27,30)/t16?,19?,20-,21-/m0/s1.
What are the key properties of (2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide?
(2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide has a molecular weight of 473.61 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide is sourced from PubChem (CID 166990420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).