2-[(5-methyl-3-nitro-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone

C14H16F3N3O4 — CID 91644101

IUPAC2-[(5-methyl-3-nitro-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESCc1cnc(OCC(=O)N2CCCC(C(F)(F)F)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16F3N3O4/c1-9-5-11(20(22)23)13(18-6-9)24-8-12(21)19-4-2-3-10(7-19)14(15,16)17/h5-6,10H,2-4,7-8H2,1H3
InChIKeyOIBVANMVISVHAQ-UHFFFAOYSA-N
MW347.29 g/mol
LogP2.48
Rot. Bonds4

About 2-[(5-methyl-3-nitro-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone

2-[(5-methyl-3-nitro-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone (PubChem CID 91644101) has the molecular formula C14H16F3N3O4 and a molecular weight of 347.29 g/mol. Its IUPAC name is 2-[(5-methyl-3-nitro-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(5-methyl-3-nitro-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
PubChem CID91644101
Molecular FormulaC14H16F3N3O4
Molecular Weight347.29 g/mol
Exact Mass347.11
IUPAC Name2-[(5-methyl-3-nitro-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESCc1cnc(OCC(=O)N2CCCC(C(F)(F)F)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16F3N3O4/c1-9-5-11(20(22)23)13(18-6-9)24-8-12(21)19-4-2-3-10(7-19)14(15,16)17/h5-6,10H,2-4,7-8H2,1H3
InChIKeyOIBVANMVISVHAQ-UHFFFAOYSA-N
XLogP2.48
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-methyl-2-pyridinyl)oxy]-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 95971278
(3S)-1-[2-(3-methyl-4-nitrophenoxy)acetyl]piperidine-3-carboxamide
CID 8647924
1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 60655671
[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-[[(S)-methylsulfinyl]methyl]benzoate
CID 97064696
[2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-[[(R)-methylsulfinyl]methyl]benzoate
CID 97064697
2-(3-fluoro-1-methylpiperidin-4-yl)oxy-5-methyl-3-nitropyridine
CID 130268221
(5-methyl-1H-pyrazol-3-yl)-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 129367196
[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 46655972
[2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 4,5-dichloro-1-methylpyrrole-2-carboxylate
CID 97009572
[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 4,5-dichloro-1-methylpyrrole-2-carboxylate
CID 94874119
5-methyl-3-nitro-2-(piperidin-3-ylmethoxy)pyridine
CID 66277883
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 46656024

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-3-nitro-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(5-methyl-3-nitro-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone (CID 91644101) is 2-[(5-methyl-3-nitro-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(5-methyl-3-nitro-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(5-methyl-3-nitro-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone is Cc1cnc(OCC(=O)N2CCCC(C(F)(F)F)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(5-methyl-3-nitro-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
The InChIKey is OIBVANMVISVHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O4/c1-9-5-11(20(22)23)13(18-6-9)24-8-12(21)19-4-2-3-10(7-19)14(15,16)17/h5-6,10H,2-4,7-8H2,1H3.
What are the key properties of 2-[(5-methyl-3-nitro-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone?
2-[(5-methyl-3-nitro-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone has a molecular weight of 347.29 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-3-nitro-2-pyridinyl)oxy]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 91644101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).