4-(4-bromophenyl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

C23H18BrF6N5O2 — CID 122362848

About 4-(4-bromophenyl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

4-(4-bromophenyl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 122362848) has the molecular formula C23H18BrF6N5O2 and a molecular weight of 590.32 g/mol. Its IUPAC name is 4-(4-bromophenyl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
• PubChem CID: 122362848
• Molecular Formula: C23H18BrF6N5O2
• Molecular Weight: 590.32 g/mol
• Exact Mass: 589.05
• IUPAC Name: 4-(4-bromophenyl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
• SMILES: O=C1NC(c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)CC(c2ccc(Br)cc2)=C1c1nn[nH]n1
• InChI: InChI=1S/C23H18BrF6N5O2/c24-15-6-2-13(3-7-15)17-12-21(23(28,29)30,31-20(36)18(17)19-32-34-35-33-19)14-4-8-16(9-5-14)37-11-1-10-22(25,26)27/h2-9H,1,10-12H2,(H,31,36)(H,32,33,34,35)
• InChIKey: YGMYATAFBCHTJS-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.32
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The IUPAC name of 4-(4-bromophenyl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 122362848) is 4-(4-bromophenyl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

What is the SMILES notation for 4-(4-bromophenyl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The canonical SMILES for 4-(4-bromophenyl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is O=C1NC(c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)CC(c2ccc(Br)cc2)=C1c1nn[nH]n1.

What is the InChIKey of 4-(4-bromophenyl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

The InChIKey is YGMYATAFBCHTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrF6N5O2/c24-15-6-2-13(3-7-15)17-12-21(23(28,29)30,31-20(36)18(17)19-32-34-35-33-19)14-4-8-16(9-5-14)37-11-1-10-22(25,26)27/h2-9H,1,10-12H2,(H,31,36)(H,32,33,34,35).

What are the key properties of 4-(4-bromophenyl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?

4-(4-bromophenyl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 590.32 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-5-(2H-tetrazol-5-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 122362848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).