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

C26H23F3N6O2 — CID 122362759

IUPAC2-[4-(cyclopenten-1-yl)phenyl]-4-(4-methylphenyl)-6-oxo-N-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(C2=C(C(=O)Nc3nn[nH]n3)C(=O)NC(c3ccc(C4=CCCC4)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C26H23F3N6O2/c1-15-6-8-18(9-7-15)20-14-25(26(27,28)29,19-12-10-17(11-13-19)16-4-2-3-5-16)31-23(37)21(20)22(36)30-24-32-34-35-33-24/h4,6-13H,2-3,5,14H2,1H3,(H,31,37)(H2,30,32,33,34,35,36)
InChIKeyCYZHBJHQJDTHFL-UHFFFAOYSA-N
MW508.50 g/mol
LogP4.45
Rot. Bonds5

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

2-[4-(cyclopenten-1-yl)phenyl]-4-(4-methylphenyl)-6-oxo-N-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (PubChem CID 122362759) has the molecular formula C26H23F3N6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is 2-[4-(cyclopenten-1-yl)phenyl]-4-(4-methylphenyl)-6-oxo-N-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(cyclopenten-1-yl)phenyl]-4-(4-methylphenyl)-6-oxo-N-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
PubChem CID122362759
Molecular FormulaC26H23F3N6O2
Molecular Weight508.50 g/mol
Exact Mass508.18
IUPAC Name2-[4-(cyclopenten-1-yl)phenyl]-4-(4-methylphenyl)-6-oxo-N-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide
SMILESCc1ccc(C2=C(C(=O)Nc3nn[nH]n3)C(=O)NC(c3ccc(C4=CCCC4)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C26H23F3N6O2/c1-15-6-8-18(9-7-15)20-14-25(26(27,28)29,19-12-10-17(11-13-19)16-4-2-3-5-16)31-23(37)21(20)22(36)30-24-32-34-35-33-24/h4,6-13H,2-3,5,14H2,1H3,(H,31,37)(H2,30,32,33,34,35,36)
InChIKeyCYZHBJHQJDTHFL-UHFFFAOYSA-N
XLogP4.45
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopenten-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-[4-(cyclopenten-1-yl)phenyl]-4-(4-methylphenyl)-6-oxo-N-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide (CID 122362759) is 2-[4-(cyclopenten-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-[4-(cyclopenten-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-[4-(cyclopenten-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(c3ccc(C4=CCCC4)cc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 2-[4-(cyclopenten-1-yl)phenyl]-4-(4-methylphenyl)-6-oxo-N-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
The InChIKey is CYZHBJHQJDTHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2/c1-15-6-8-18(9-7-15)20-14-25(26(27,28)29,19-12-10-17(11-13-19)16-4-2-3-5-16)31-23(37)21(20)22(36)30-24-32-34-35-33-24/h4,6-13H,2-3,5,14H2,1H3,(H,31,37)(H2,30,32,33,34,35,36).
What are the key properties of 2-[4-(cyclopenten-1-yl)phenyl]-4-(4-methylphenyl)-6-oxo-N-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridine-5-carboxamide?
2-[4-(cyclopenten-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 508.50 g/mol, XLogP of 4.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopenten-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 122362759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).