2-imino-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one

C21H19F3N4O — CID 174555225

IUPAC2-imino-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one
SMILES[H]/N=C(/C(=O)c1ccc(C(F)(F)F)nc1C)C(CC)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C21H19F3N4O/c1-3-14(20-26-11-16(28-20)13-7-5-4-6-8-13)18(25)19(29)15-9-10-17(21(22,23)24)27-12(15)2/h4-11,14,25H,3H2,1-2H3,(H,26,28)/b25-18+
InChIKeyLIIAIVCITNHYQO-XIEYBQDHSA-N
MW400.40 g/mol
LogP5.20
Rot. Bonds6

About 2-imino-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one

2-imino-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one (PubChem CID 174555225) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-imino-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one.

Molecular Properties

Compound Name2-imino-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one
PubChem CID174555225
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC Name2-imino-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one
SMILES[H]/N=C(/C(=O)c1ccc(C(F)(F)F)nc1C)C(CC)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C21H19F3N4O/c1-3-14(20-26-11-16(28-20)13-7-5-4-6-8-13)18(25)19(29)15-9-10-17(21(22,23)24)27-12(15)2/h4-11,14,25H,3H2,1-2H3,(H,26,28)/b25-18+
InChIKeyLIIAIVCITNHYQO-XIEYBQDHSA-N
XLogP5.20
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-imino-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-imino-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one?
The IUPAC name of 2-imino-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one (CID 174555225) is 2-imino-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one.
What is the SMILES notation for 2-imino-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one?
The canonical SMILES for 2-imino-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one is [H]/N=C(/C(=O)c1ccc(C(F)(F)F)nc1C)C(CC)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 2-imino-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one?
The InChIKey is LIIAIVCITNHYQO-XIEYBQDHSA-N. The full InChI is InChI=1S/C21H19F3N4O/c1-3-14(20-26-11-16(28-20)13-7-5-4-6-8-13)18(25)19(29)15-9-10-17(21(22,23)24)27-12(15)2/h4-11,14,25H,3H2,1-2H3,(H,26,28)/b25-18+.
What are the key properties of 2-imino-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one?
2-imino-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one has a molecular weight of 400.40 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-(5-phenyl-1H-imidazol-2-yl)pentan-1-one is sourced from PubChem (CID 174555225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).