(2S)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one

C25H23F6N5O — CID 164619549

IUPAC(2S)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one
SMILESCc1ccc(C2=C(c3nn[nH]n3)C(=O)N[C@@](c3ccc(CCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C25H23F6N5O/c1-15-5-9-17(10-6-15)19-14-23(25(29,30)31,32-22(37)20(19)21-33-35-36-34-21)18-11-7-16(8-12-18)4-2-3-13-24(26,27)28/h5-12H,2-4,13-14H2,1H3,(H,32,37)(H,33,34,35,36)/t23-/m0/s1
InChIKeyMVTWMJZSCKPEHW-QHCPKHFHSA-N
MW523.48 g/mol
LogP5.67
Rot. Bonds7

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

(2S)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one (PubChem CID 164619549) has the molecular formula C25H23F6N5O and a molecular weight of 523.48 g/mol. Its IUPAC name is (2S)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name(2S)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one
PubChem CID164619549
Molecular FormulaC25H23F6N5O
Molecular Weight523.48 g/mol
Exact Mass523.18
IUPAC Name(2S)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one
SMILESCc1ccc(C2=C(c3nn[nH]n3)C(=O)N[C@@](c3ccc(CCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C25H23F6N5O/c1-15-5-9-17(10-6-15)19-14-23(25(29,30)31,32-22(37)20(19)21-33-35-36-34-21)18-11-7-16(8-12-18)4-2-3-13-24(26,27)28/h5-12H,2-4,13-14H2,1H3,(H,32,37)(H,33,34,35,36)/t23-/m0/s1
InChIKeyMVTWMJZSCKPEHW-QHCPKHFHSA-N
XLogP5.67
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.48
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one?
The IUPAC name of (2S)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one (CID 164619549) is (2S)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one.
What is the SMILES notation for (2S)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one?
The canonical SMILES for (2S)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one is Cc1ccc(C2=C(c3nn[nH]n3)C(=O)N[C@@](c3ccc(CCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of (2S)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one?
The InChIKey is MVTWMJZSCKPEHW-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23F6N5O/c1-15-5-9-17(10-6-15)19-14-23(25(29,30)31,32-22(37)20(19)21-33-35-36-34-21)18-11-7-16(8-12-18)4-2-3-13-24(26,27)28/h5-12H,2-4,13-14H2,1H3,(H,32,37)(H,33,34,35,36)/t23-/m0/s1.
What are the key properties of (2S)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one?
(2S)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one has a molecular weight of 523.48 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-2-[4-(5,5,5-trifluoropentyl)phenyl]-1,3-dihydropyridin-6-one is sourced from PubChem (CID 164619549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).