5-imidazol-1-yl-4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

C26H23F6N3O2 — CID 122362752

IUPAC5-imidazol-1-yl-4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCc1ccc(C2=C(n3ccnc3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C26H23F6N3O2/c1-17-3-5-18(6-4-17)21-15-24(26(30,31)32,34-23(36)22(21)35-13-12-33-16-35)19-7-9-20(10-8-19)37-14-2-11-25(27,28)29/h3-10,12-13,16H,2,11,14-15H2,1H3,(H,34,36)
InChIKeyVBCCQMFRUOUCBZ-UHFFFAOYSA-N
MW523.48 g/mol
LogP6.26
Rot. Bonds7

About 5-imidazol-1-yl-4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

5-imidazol-1-yl-4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 122362752) has the molecular formula C26H23F6N3O2 and a molecular weight of 523.48 g/mol. Its IUPAC name is 5-imidazol-1-yl-4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name5-imidazol-1-yl-4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
PubChem CID122362752
Molecular FormulaC26H23F6N3O2
Molecular Weight523.48 g/mol
Exact Mass523.17
IUPAC Name5-imidazol-1-yl-4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCc1ccc(C2=C(n3ccnc3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C26H23F6N3O2/c1-17-3-5-18(6-4-17)21-15-24(26(30,31)32,34-23(36)22(21)35-13-12-33-16-35)19-7-9-20(10-8-19)37-14-2-11-25(27,28)29/h3-10,12-13,16H,2,11,14-15H2,1H3,(H,34,36)
InChIKeyVBCCQMFRUOUCBZ-UHFFFAOYSA-N
XLogP6.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.48
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-imidazol-1-yl-4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The IUPAC name of 5-imidazol-1-yl-4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 122362752) is 5-imidazol-1-yl-4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.
What is the SMILES notation for 5-imidazol-1-yl-4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The canonical SMILES for 5-imidazol-1-yl-4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is Cc1ccc(C2=C(n3ccnc3)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 5-imidazol-1-yl-4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The InChIKey is VBCCQMFRUOUCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6N3O2/c1-17-3-5-18(6-4-17)21-15-24(26(30,31)32,34-23(36)22(21)35-13-12-33-16-35)19-7-9-20(10-8-19)37-14-2-11-25(27,28)29/h3-10,12-13,16H,2,11,14-15H2,1H3,(H,34,36).
What are the key properties of 5-imidazol-1-yl-4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
5-imidazol-1-yl-4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 523.48 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imidazol-1-yl-4-(4-methylphenyl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 122362752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).