4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-6-[5-(7,7,7-trifluoroheptyl)-1,3-thiazol-2-yl]-1H-pyridin-2-one

C23H23F3N6OS — CID 137179214

IUPAC4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-6-[5-(7,7,7-trifluoroheptyl)-1,3-thiazol-2-yl]-1H-pyridin-2-one
SMILESCc1ccc(-c2cc(-c3ncc(CCCCCCC(F)(F)F)s3)[nH]c(=O)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H23F3N6OS/c1-14-7-9-15(10-8-14)17-12-18(28-21(33)19(17)20-29-31-32-30-20)22-27-13-16(34-22)6-4-2-3-5-11-23(24,25)26/h7-10,12-13H,2-6,11H2,1H3,(H,28,33)(H,29,30,31,32)
InChIKeyFZTWCQBVHVIAJO-UHFFFAOYSA-N
MW488.54 g/mol
LogP5.71
Rot. Bonds9

About 4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-6-[5-(7,7,7-trifluoroheptyl)-1,3-thiazol-2-yl]-1H-pyridin-2-one

4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-6-[5-(7,7,7-trifluoroheptyl)-1,3-thiazol-2-yl]-1H-pyridin-2-one (PubChem CID 137179214) has the molecular formula C23H23F3N6OS and a molecular weight of 488.54 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-6-[5-(7,7,7-trifluoroheptyl)-1,3-thiazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-6-[5-(7,7,7-trifluoroheptyl)-1,3-thiazol-2-yl]-1H-pyridin-2-one
PubChem CID137179214
Molecular FormulaC23H23F3N6OS
Molecular Weight488.54 g/mol
Exact Mass488.16
IUPAC Name4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-6-[5-(7,7,7-trifluoroheptyl)-1,3-thiazol-2-yl]-1H-pyridin-2-one
SMILESCc1ccc(-c2cc(-c3ncc(CCCCCCC(F)(F)F)s3)[nH]c(=O)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H23F3N6OS/c1-14-7-9-15(10-8-14)17-12-18(28-21(33)19(17)20-29-31-32-30-20)22-27-13-16(34-22)6-4-2-3-5-11-23(24,25)26/h7-10,12-13H,2-6,11H2,1H3,(H,28,33)(H,29,30,31,32)
InChIKeyFZTWCQBVHVIAJO-UHFFFAOYSA-N
XLogP5.71
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-6-[5-(7,7,7-trifluoroheptyl)-1,3-thiazol-2-yl]-1H-pyridin-2-one?
The IUPAC name of 4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-6-[5-(7,7,7-trifluoroheptyl)-1,3-thiazol-2-yl]-1H-pyridin-2-one (CID 137179214) is 4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-6-[5-(7,7,7-trifluoroheptyl)-1,3-thiazol-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-6-[5-(7,7,7-trifluoroheptyl)-1,3-thiazol-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-6-[5-(7,7,7-trifluoroheptyl)-1,3-thiazol-2-yl]-1H-pyridin-2-one is Cc1ccc(-c2cc(-c3ncc(CCCCCCC(F)(F)F)s3)[nH]c(=O)c2-c2nn[nH]n2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-6-[5-(7,7,7-trifluoroheptyl)-1,3-thiazol-2-yl]-1H-pyridin-2-one?
The InChIKey is FZTWCQBVHVIAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6OS/c1-14-7-9-15(10-8-14)17-12-18(28-21(33)19(17)20-29-31-32-30-20)22-27-13-16(34-22)6-4-2-3-5-11-23(24,25)26/h7-10,12-13H,2-6,11H2,1H3,(H,28,33)(H,29,30,31,32).
What are the key properties of 4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-6-[5-(7,7,7-trifluoroheptyl)-1,3-thiazol-2-yl]-1H-pyridin-2-one?
4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-6-[5-(7,7,7-trifluoroheptyl)-1,3-thiazol-2-yl]-1H-pyridin-2-one has a molecular weight of 488.54 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-6-[5-(7,7,7-trifluoroheptyl)-1,3-thiazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 137179214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).