(1S,3R,4R)-3-amino-4-methoxy-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]cyclohexane-1-carboxamide;hydrochloride

C13H20ClF3N4O3 — CID 155939238

IUPAC(1S,3R,4R)-3-amino-4-methoxy-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCO[C@@H]1CC[C@H](C(=O)NCCc2noc(C(F)(F)F)n2)C[C@H]1N.Cl
InChIInChI=1S/C13H19F3N4O3.ClH/c1-22-9-3-2-7(6-8(9)17)11(21)18-5-4-10-19-12(23-20-10)13(14,15)16;/h7-9H,2-6,17H2,1H3,(H,18,21);1H/t7-,8+,9+;/m0./s1
InChIKeyXQTHLFMGHWSOOK-FZRXOQNUSA-N
MW372.78 g/mol
LogP1.31
Rot. Bonds5

About (1S,3R,4R)-3-amino-4-methoxy-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]cyclohexane-1-carboxamide;hydrochloride

(1S,3R,4R)-3-amino-4-methoxy-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 155939238) has the molecular formula C13H20ClF3N4O3 and a molecular weight of 372.78 g/mol. Its IUPAC name is (1S,3R,4R)-3-amino-4-methoxy-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,3R,4R)-3-amino-4-methoxy-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID155939238
Molecular FormulaC13H20ClF3N4O3
Molecular Weight372.78 g/mol
Exact Mass372.12
IUPAC Name(1S,3R,4R)-3-amino-4-methoxy-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCO[C@@H]1CC[C@H](C(=O)NCCc2noc(C(F)(F)F)n2)C[C@H]1N.Cl
InChIInChI=1S/C13H19F3N4O3.ClH/c1-22-9-3-2-7(6-8(9)17)11(21)18-5-4-10-19-12(23-20-10)13(14,15)16;/h7-9H,2-6,17H2,1H3,(H,18,21);1H/t7-,8+,9+;/m0./s1
InChIKeyXQTHLFMGHWSOOK-FZRXOQNUSA-N
XLogP1.31
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.78
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,3R,4R)-3-amino-4-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 155940977
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CID 155940425
(1S,3R,4R)-3-amino-4-methoxy-N-(2-phenylmethoxyethyl)cyclohexane-1-carboxamide;hydrochloride
CID 155940396
(1S,3R,4R)-3-amino-N-[3-(4-ethoxyphenyl)propyl]-4-methoxycyclohexane-1-carboxamide;hydrochloride
CID 155937953
(1S,3R,4R)-4-amino-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-3-propoxycyclohexane-1-carboxamide
CID 155498616
2-methylsulfanyl-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]acetamide
CID 77080312
(1S,3R,4R)-3-amino-4-methoxy-N-[[2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide
CID 155507572
(1S,3R,4R)-3-amino-4-methoxy-N-(3-pyrazol-1-ylpropyl)cyclohexane-1-carboxamide
CID 155508081
5-cyclopropyl-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]-1,3-oxazole-4-carboxamide
CID 118769856
N-[2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanecarboxamide
CID 166266619
(1S,3R,4R)-3-amino-N-[2-(N-ethyl-3-methylanilino)ethyl]-4-methoxycyclohexane-1-carboxamide
CID 154816431
methyl 5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanoate
CID 166977468

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-3-amino-4-methoxy-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of (1S,3R,4R)-3-amino-4-methoxy-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]cyclohexane-1-carboxamide;hydrochloride (CID 155939238) is (1S,3R,4R)-3-amino-4-methoxy-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for (1S,3R,4R)-3-amino-4-methoxy-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for (1S,3R,4R)-3-amino-4-methoxy-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]cyclohexane-1-carboxamide;hydrochloride is CO[C@@H]1CC[C@H](C(=O)NCCc2noc(C(F)(F)F)n2)C[C@H]1N.Cl.
What is the InChIKey of (1S,3R,4R)-3-amino-4-methoxy-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is XQTHLFMGHWSOOK-FZRXOQNUSA-N. The full InChI is InChI=1S/C13H19F3N4O3.ClH/c1-22-9-3-2-7(6-8(9)17)11(21)18-5-4-10-19-12(23-20-10)13(14,15)16;/h7-9H,2-6,17H2,1H3,(H,18,21);1H/t7-,8+,9+;/m0./s1.
What are the key properties of (1S,3R,4R)-3-amino-4-methoxy-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]cyclohexane-1-carboxamide;hydrochloride?
(1S,3R,4R)-3-amino-4-methoxy-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 372.78 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-3-amino-4-methoxy-N-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 155939238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).