2-[3-(cyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-6-oxo-N-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

C27H25F3N6O2 — CID 122362760

About 2-[3-(cyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-6-oxo-N-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide

2-[3-(cyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-6-oxo-N-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 122362760) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is 2-[3-(cyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-6-oxo-N-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[3-(cyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-6-oxo-N-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
• PubChem CID: 122362760
• Molecular Formula: C27H25F3N6O2
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.20
• IUPAC Name: 2-[3-(cyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-6-oxo-N-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
• SMILES: Cc1ccc(C2=C(C(=O)Nc3nn[nH]n3)C(=O)NC(c3cccc(C4=CCCCC4)c3)(C(F)(F)F)C2)cc1
• InChI: InChI=1S/C27H25F3N6O2/c1-16-10-12-18(13-11-16)21-15-26(27(28,29)30,20-9-5-8-19(14-20)17-6-3-2-4-7-17)32-24(38)22(21)23(37)31-25-33-35-36-34-25/h5-6,8-14H,2-4,7,15H2,1H3,(H,32,38)(H2,31,33,34,35,36,37)
• InChIKey: ZMLGOBBSEIZAOH-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-6-oxo-N-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?

The IUPAC name of 2-[3-(cyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-6-oxo-N-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 122362760) is 2-[3-(cyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-6-oxo-N-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

What is the SMILES notation for 2-[3-(cyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-6-oxo-N-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?

The canonical SMILES for 2-[3-(cyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-6-oxo-N-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is Cc1ccc(C2=C(C(=O)Nc3nn[nH]n3)C(=O)NC(c3cccc(C4=CCCCC4)c3)(C(F)(F)F)C2)cc1.

What is the InChIKey of 2-[3-(cyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-6-oxo-N-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?

The InChIKey is ZMLGOBBSEIZAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c1-16-10-12-18(13-11-16)21-15-26(27(28,29)30,20-9-5-8-19(14-20)17-6-3-2-4-7-17)32-24(38)22(21)23(37)31-25-33-35-36-34-25/h5-6,8-14H,2-4,7,15H2,1H3,(H,32,38)(H2,31,33,34,35,36,37).

What are the key properties of 2-[3-(cyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-6-oxo-N-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?

2-[3-(cyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-6-oxo-N-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide has a molecular weight of 522.53 g/mol, XLogP of 4.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(cyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-6-oxo-N-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 122362760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).