2-hept-1-ynyl-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

C21H22F3N5O — CID 122362896

IUPAC2-hept-1-ynyl-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCCCCCC#CC1(C(F)(F)F)CC(c2ccc(C)cc2)=C(c2nn[nH]n2)C(=O)N1
InChIInChI=1S/C21H22F3N5O/c1-3-4-5-6-7-12-20(21(22,23)24)13-16(15-10-8-14(2)9-11-15)17(19(30)25-20)18-26-28-29-27-18/h8-11H,3-6,13H2,1-2H3,(H,25,30)(H,26,27,28,29)
InChIKeyZTGRVMGGBAIVTB-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.82
Rot. Bonds5

About 2-hept-1-ynyl-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

2-hept-1-ynyl-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 122362896) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-hept-1-ynyl-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name2-hept-1-ynyl-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
PubChem CID122362896
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name2-hept-1-ynyl-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCCCCCC#CC1(C(F)(F)F)CC(c2ccc(C)cc2)=C(c2nn[nH]n2)C(=O)N1
InChIInChI=1S/C21H22F3N5O/c1-3-4-5-6-7-12-20(21(22,23)24)13-16(15-10-8-14(2)9-11-15)17(19(30)25-20)18-26-28-29-27-18/h8-11H,3-6,13H2,1-2H3,(H,25,30)(H,26,27,28,29)
InChIKeyZTGRVMGGBAIVTB-UHFFFAOYSA-N
XLogP3.82
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hept-1-ynyl-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The IUPAC name of 2-hept-1-ynyl-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 122362896) is 2-hept-1-ynyl-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.
What is the SMILES notation for 2-hept-1-ynyl-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The canonical SMILES for 2-hept-1-ynyl-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is CCCCCC#CC1(C(F)(F)F)CC(c2ccc(C)cc2)=C(c2nn[nH]n2)C(=O)N1.
What is the InChIKey of 2-hept-1-ynyl-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The InChIKey is ZTGRVMGGBAIVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-3-4-5-6-7-12-20(21(22,23)24)13-16(15-10-8-14(2)9-11-15)17(19(30)25-20)18-26-28-29-27-18/h8-11H,3-6,13H2,1-2H3,(H,25,30)(H,26,27,28,29).
What are the key properties of 2-hept-1-ynyl-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
2-hept-1-ynyl-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 417.44 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-1-ynyl-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 122362896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).