3-methyl-1-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydropyridin-4-one

C15H16F3N3O3 — CID 175266216

IUPAC3-methyl-1-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydropyridin-4-one
SMILESCC1CN(NC(C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)C=CC1=O
InChIInChI=1S/C15H16F3N3O3/c1-9-8-20(4-3-14(9)22)19-10(2)11-5-12(15(16,17)18)7-13(6-11)21(23)24/h3-7,9-10,19H,8H2,1-2H3
InChIKeyCWUYGISMWLGQPP-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.21
Rot. Bonds4

About 3-methyl-1-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydropyridin-4-one

3-methyl-1-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydropyridin-4-one (PubChem CID 175266216) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is 3-methyl-1-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydropyridin-4-one.

Molecular Properties

Compound Name3-methyl-1-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydropyridin-4-one
PubChem CID175266216
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Name3-methyl-1-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydropyridin-4-one
SMILESCC1CN(NC(C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)C=CC1=O
InChIInChI=1S/C15H16F3N3O3/c1-9-8-20(4-3-14(9)22)19-10(2)11-5-12(15(16,17)18)7-13(6-11)21(23)24/h3-7,9-10,19H,8H2,1-2H3
InChIKeyCWUYGISMWLGQPP-UHFFFAOYSA-N
XLogP3.21
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydropyridin-4-one?
The IUPAC name of 3-methyl-1-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydropyridin-4-one (CID 175266216) is 3-methyl-1-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydropyridin-4-one.
What is the SMILES notation for 3-methyl-1-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydropyridin-4-one?
The canonical SMILES for 3-methyl-1-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydropyridin-4-one is CC1CN(NC(C)c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)C=CC1=O.
What is the InChIKey of 3-methyl-1-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydropyridin-4-one?
The InChIKey is CWUYGISMWLGQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3/c1-9-8-20(4-3-14(9)22)19-10(2)11-5-12(15(16,17)18)7-13(6-11)21(23)24/h3-7,9-10,19H,8H2,1-2H3.
What are the key properties of 3-methyl-1-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydropyridin-4-one?
3-methyl-1-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydropyridin-4-one has a molecular weight of 343.31 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-[3-nitro-5-(trifluoromethyl)phenyl]ethylamino]-2,3-dihydropyridin-4-one is sourced from PubChem (CID 175266216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).