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

C17H30F3N3O2S — CID 130336343

IUPAC(2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC[C@H](NSC)[C@@H]1COC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C17H30F3N3O2S/c1-3-21-16(24)23-10-4-5-14(22-26-2)15(23)11-25-13-8-6-12(7-9-13)17(18,19)20/h12-15,22H,3-11H2,1-2H3,(H,21,24)/t12?,13?,14-,15-/m0/s1
InChIKeyFBUBZQZJWHMGHT-WUCCLRPBSA-N
MW397.51 g/mol
LogP3.55
Rot. Bonds6

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

(2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide (PubChem CID 130336343) has the molecular formula C17H30F3N3O2S and a molecular weight of 397.51 g/mol. Its IUPAC name is (2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide
PubChem CID130336343
Molecular FormulaC17H30F3N3O2S
Molecular Weight397.51 g/mol
Exact Mass397.20
IUPAC Name(2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide
SMILESCCNC(=O)N1CCC[C@H](NSC)[C@@H]1COC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C17H30F3N3O2S/c1-3-21-16(24)23-10-4-5-14(22-26-2)15(23)11-25-13-8-6-12(7-9-13)17(18,19)20/h12-15,22H,3-11H2,1-2H3,(H,21,24)/t12?,13?,14-,15-/m0/s1
InChIKeyFBUBZQZJWHMGHT-WUCCLRPBSA-N
XLogP3.55
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 53.55
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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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide?
The IUPAC name of (2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide (CID 130336343) is (2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide.
What is the SMILES notation for (2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide?
The canonical SMILES for (2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide is CCNC(=O)N1CCC[C@H](NSC)[C@@H]1COC1CCC(C(F)(F)F)CC1.
What is the InChIKey of (2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide?
The InChIKey is FBUBZQZJWHMGHT-WUCCLRPBSA-N. The full InChI is InChI=1S/C17H30F3N3O2S/c1-3-21-16(24)23-10-4-5-14(22-26-2)15(23)11-25-13-8-6-12(7-9-13)17(18,19)20/h12-15,22H,3-11H2,1-2H3,(H,21,24)/t12?,13?,14-,15-/m0/s1.
What are the key properties of (2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide?
(2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-(trifluoromethyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide has a molecular weight of 397.51 g/mol, XLogP of 3.55, 6 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-(trifluoromethyl)cyclohexyl]oxymethyl]piperidine-1-carboxamide is sourced from PubChem (CID 130336343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).