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

C24H24F3N5OS — CID 164611710

IUPAC(2S)-2-(4-butylsulfanylphenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCCCCSc1ccc([C@]2(C(F)(F)F)CC(c3ccc(C)cc3)=C(c3nn[nH]n3)C(=O)N2)cc1
InChIInChI=1S/C24H24F3N5OS/c1-3-4-13-34-18-11-9-17(10-12-18)23(24(25,26)27)14-19(16-7-5-15(2)6-8-16)20(22(33)28-23)21-29-31-32-30-21/h5-12H,3-4,13-14H2,1-2H3,(H,28,33)(H,29,30,31,32)/t23-/m0/s1
InChIKeyHWZWJXDOSMQTGI-QHCPKHFHSA-N
MW487.55 g/mol
LogP5.29
Rot. Bonds7

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

(2S)-2-(4-butylsulfanylphenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 164611710) has the molecular formula C24H24F3N5OS and a molecular weight of 487.55 g/mol. Its IUPAC name is (2S)-2-(4-butylsulfanylphenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name(2S)-2-(4-butylsulfanylphenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
PubChem CID164611710
Molecular FormulaC24H24F3N5OS
Molecular Weight487.55 g/mol
Exact Mass487.17
IUPAC Name(2S)-2-(4-butylsulfanylphenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCCCCSc1ccc([C@]2(C(F)(F)F)CC(c3ccc(C)cc3)=C(c3nn[nH]n3)C(=O)N2)cc1
InChIInChI=1S/C24H24F3N5OS/c1-3-4-13-34-18-11-9-17(10-12-18)23(24(25,26)27)14-19(16-7-5-15(2)6-8-16)20(22(33)28-23)21-29-31-32-30-21/h5-12H,3-4,13-14H2,1-2H3,(H,28,33)(H,29,30,31,32)/t23-/m0/s1
InChIKeyHWZWJXDOSMQTGI-QHCPKHFHSA-N
XLogP5.29
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-(4-butylsulfanylphenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The IUPAC name of (2S)-2-(4-butylsulfanylphenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 164611710) is (2S)-2-(4-butylsulfanylphenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.
What is the SMILES notation for (2S)-2-(4-butylsulfanylphenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The canonical SMILES for (2S)-2-(4-butylsulfanylphenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is CCCCSc1ccc([C@]2(C(F)(F)F)CC(c3ccc(C)cc3)=C(c3nn[nH]n3)C(=O)N2)cc1.
What is the InChIKey of (2S)-2-(4-butylsulfanylphenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The InChIKey is HWZWJXDOSMQTGI-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24F3N5OS/c1-3-4-13-34-18-11-9-17(10-12-18)23(24(25,26)27)14-19(16-7-5-15(2)6-8-16)20(22(33)28-23)21-29-31-32-30-21/h5-12H,3-4,13-14H2,1-2H3,(H,28,33)(H,29,30,31,32)/t23-/m0/s1.
What are the key properties of (2S)-2-(4-butylsulfanylphenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
(2S)-2-(4-butylsulfanylphenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 487.55 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-butylsulfanylphenyl)-4-(4-methylphenyl)-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 164611710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).