4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide;(NE)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-ylidene]hydroxylamine

C22H25F3N4O5 — CID 166159319

IUPAC4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide;(NE)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-ylidene]hydroxylamine
SMILESC/C(COc1ccccc1C(F)(F)F)=N\O.CC1CCC(C(=O)Nc2ccnc(C(N)=O)c2)O1
InChIInChI=1S/C12H15N3O3.C10H10F3NO2/c1-7-2-3-10(18-7)12(17)15-8-4-5-14-9(6-8)11(13)16;1-7(14-15)6-16-9-5-3-2-4-8(9)10(11,12)13/h4-7,10H,2-3H2,1H3,(H2,13,16)(H,14,15,17);2-5,15H,6H2,1H3/b;14-7+
InChIKeyJOZIMTIGJDISTP-HDUMEGEHSA-N
MW482.46 g/mol
LogP3.62
Rot. Bonds6

About 4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide;(NE)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-ylidene]hydroxylamine

4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide;(NE)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-ylidene]hydroxylamine (PubChem CID 166159319) has the molecular formula C22H25F3N4O5 and a molecular weight of 482.46 g/mol. Its IUPAC name is 4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide;(NE)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide;(NE)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-ylidene]hydroxylamine
PubChem CID166159319
Molecular FormulaC22H25F3N4O5
Molecular Weight482.46 g/mol
Exact Mass482.18
IUPAC Name4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide;(NE)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-ylidene]hydroxylamine
SMILESC/C(COc1ccccc1C(F)(F)F)=N\O.CC1CCC(C(=O)Nc2ccnc(C(N)=O)c2)O1
InChIInChI=1S/C12H15N3O3.C10H10F3NO2/c1-7-2-3-10(18-7)12(17)15-8-4-5-14-9(6-8)11(13)16;1-7(14-15)6-16-9-5-3-2-4-8(9)10(11,12)13/h4-7,10H,2-3H2,1H3,(H2,13,16)(H,14,15,17);2-5,15H,6H2,1H3/b;14-7+
InChIKeyJOZIMTIGJDISTP-HDUMEGEHSA-N
XLogP3.62
TPSA136.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide;(NE)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-ylidene]hydroxylamine?
The IUPAC name of 4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide;(NE)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-ylidene]hydroxylamine (CID 166159319) is 4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide;(NE)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-ylidene]hydroxylamine.
What is the SMILES notation for 4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide;(NE)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-ylidene]hydroxylamine?
The canonical SMILES for 4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide;(NE)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-ylidene]hydroxylamine is C/C(COc1ccccc1C(F)(F)F)=N\O.CC1CCC(C(=O)Nc2ccnc(C(N)=O)c2)O1.
What is the InChIKey of 4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide;(NE)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-ylidene]hydroxylamine?
The InChIKey is JOZIMTIGJDISTP-HDUMEGEHSA-N. The full InChI is InChI=1S/C12H15N3O3.C10H10F3NO2/c1-7-2-3-10(18-7)12(17)15-8-4-5-14-9(6-8)11(13)16;1-7(14-15)6-16-9-5-3-2-4-8(9)10(11,12)13/h4-7,10H,2-3H2,1H3,(H2,13,16)(H,14,15,17);2-5,15H,6H2,1H3/b;14-7+.
What are the key properties of 4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide;(NE)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-ylidene]hydroxylamine?
4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide;(NE)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-ylidene]hydroxylamine has a molecular weight of 482.46 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyloxolane-2-carbonyl)amino]pyridine-2-carboxamide;(NE)-N-[1-[2-(trifluoromethyl)phenoxy]propan-2-ylidene]hydroxylamine is sourced from PubChem (CID 166159319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).