ethyl 2-[2-(4-methoxybenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate

C18H18F3N3O4 — CID 10644483

IUPACethyl 2-[2-(4-methoxybenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)cc(C)nc1NNC(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H18F3N3O4/c1-4-28-17(26)14-13(18(19,20)21)9-10(2)22-15(14)23-24-16(25)11-5-7-12(27-3)8-6-11/h5-9H,4H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyQKIVRTVNVXJCNA-UHFFFAOYSA-N
MW397.35 g/mol
LogP3.35
Rot. Bonds6

About ethyl 2-[2-(4-methoxybenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate

ethyl 2-[2-(4-methoxybenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 10644483) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is ethyl 2-[2-(4-methoxybenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-methoxybenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID10644483
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Nameethyl 2-[2-(4-methoxybenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)cc(C)nc1NNC(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H18F3N3O4/c1-4-28-17(26)14-13(18(19,20)21)9-10(2)22-15(14)23-24-16(25)11-5-7-12(27-3)8-6-11/h5-9H,4H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyQKIVRTVNVXJCNA-UHFFFAOYSA-N
XLogP3.35
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-methoxybenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[2-(4-methoxybenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate (CID 10644483) is ethyl 2-[2-(4-methoxybenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-methoxybenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-methoxybenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)cc(C)nc1NNC(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[2-(4-methoxybenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is QKIVRTVNVXJCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c1-4-28-17(26)14-13(18(19,20)21)9-10(2)22-15(14)23-24-16(25)11-5-7-12(27-3)8-6-11/h5-9H,4H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of ethyl 2-[2-(4-methoxybenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate?
ethyl 2-[2-(4-methoxybenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 397.35 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-methoxybenzoyl)hydrazinyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 10644483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).