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

C20H15BrF3N5O — CID 122362750

IUPAC2-(4-bromophenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCc1ccc(C2=C(c3nn[nH]n3)C(=O)NC(c3ccc(Br)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C20H15BrF3N5O/c1-11-2-4-12(5-3-11)15-10-19(20(22,23)24,13-6-8-14(21)9-7-13)25-18(30)16(15)17-26-28-29-27-17/h2-9H,10H2,1H3,(H,25,30)(H,26,27,28,29)
InChIKeyIZCXIAMLSGVDFU-UHFFFAOYSA-N
MW478.27 g/mol
LogP4.16
Rot. Bonds3

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

2-(4-bromophenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 122362750) has the molecular formula C20H15BrF3N5O and a molecular weight of 478.27 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
PubChem CID122362750
Molecular FormulaC20H15BrF3N5O
Molecular Weight478.27 g/mol
Exact Mass477.04
IUPAC Name2-(4-bromophenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCc1ccc(C2=C(c3nn[nH]n3)C(=O)NC(c3ccc(Br)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C20H15BrF3N5O/c1-11-2-4-12(5-3-11)15-10-19(20(22,23)24,13-6-8-14(21)9-7-13)25-18(30)16(15)17-26-28-29-27-17/h2-9H,10H2,1H3,(H,25,30)(H,26,27,28,29)
InChIKeyIZCXIAMLSGVDFU-UHFFFAOYSA-N
XLogP4.16
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.27
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The IUPAC name of 2-(4-bromophenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 122362750) is 2-(4-bromophenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.
What is the SMILES notation for 2-(4-bromophenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The canonical SMILES for 2-(4-bromophenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is Cc1ccc(C2=C(c3nn[nH]n3)C(=O)NC(c3ccc(Br)cc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The InChIKey is IZCXIAMLSGVDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF3N5O/c1-11-2-4-12(5-3-11)15-10-19(20(22,23)24,13-6-8-14(21)9-7-13)25-18(30)16(15)17-26-28-29-27-17/h2-9H,10H2,1H3,(H,25,30)(H,26,27,28,29).
What are the key properties of 2-(4-bromophenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
2-(4-bromophenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 478.27 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 122362750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).