methyl 1-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]cyclohexane-1-carboxylate

C16H19F3N2O4 — CID 32982819

IUPACmethyl 1-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)Cn2cccc(C(F)(F)F)c2=O)CCCCC1
InChIInChI=1S/C16H19F3N2O4/c1-25-14(24)15(7-3-2-4-8-15)20-12(22)10-21-9-5-6-11(13(21)23)16(17,18)19/h5-6,9H,2-4,7-8,10H2,1H3,(H,20,22)
InChIKeyUULWAQJEJVYGGR-UHFFFAOYSA-N
MW360.33 g/mol
LogP1.86
Rot. Bonds4

About methyl 1-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]cyclohexane-1-carboxylate

methyl 1-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]cyclohexane-1-carboxylate (PubChem CID 32982819) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is methyl 1-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]cyclohexane-1-carboxylate
PubChem CID32982819
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Namemethyl 1-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)Cn2cccc(C(F)(F)F)c2=O)CCCCC1
InChIInChI=1S/C16H19F3N2O4/c1-25-14(24)15(7-3-2-4-8-15)20-12(22)10-21-9-5-6-11(13(21)23)16(17,18)19/h5-6,9H,2-4,7-8,10H2,1H3,(H,20,22)
InChIKeyUULWAQJEJVYGGR-UHFFFAOYSA-N
XLogP1.86
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]cyclohexane-1-carboxylate (CID 32982819) is methyl 1-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]cyclohexane-1-carboxylate is COC(=O)C1(NC(=O)Cn2cccc(C(F)(F)F)c2=O)CCCCC1.
What is the InChIKey of methyl 1-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]cyclohexane-1-carboxylate?
The InChIKey is UULWAQJEJVYGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4/c1-25-14(24)15(7-3-2-4-8-15)20-12(22)10-21-9-5-6-11(13(21)23)16(17,18)19/h5-6,9H,2-4,7-8,10H2,1H3,(H,20,22).
What are the key properties of methyl 1-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]cyclohexane-1-carboxylate?
methyl 1-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]cyclohexane-1-carboxylate has a molecular weight of 360.33 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-[2-oxo-3-(trifluoromethyl)-1-pyridinyl]acetyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 32982819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).