4-(4-methoxyphenyl)-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

C24H21F6N5O4 — CID 139296606

IUPAC4-(4-methoxyphenyl)-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCOc1ccc(C2=C(n3nn[nH]c3=O)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C24H21F6N5O4/c1-38-16-7-3-14(4-8-16)18-13-22(24(28,29)30,31-20(36)19(18)35-21(37)32-33-34-35)15-5-9-17(10-6-15)39-12-2-11-23(25,26)27/h3-10H,2,11-13H2,1H3,(H,31,36)(H,32,34,37)
InChIKeyQIXISXYHZPEVNA-UHFFFAOYSA-N
MW557.45 g/mol
LogP4.04
Rot. Bonds8

About 4-(4-methoxyphenyl)-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one

4-(4-methoxyphenyl)-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (PubChem CID 139296606) has the molecular formula C24H21F6N5O4 and a molecular weight of 557.45 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
PubChem CID139296606
Molecular FormulaC24H21F6N5O4
Molecular Weight557.45 g/mol
Exact Mass557.15
IUPAC Name4-(4-methoxyphenyl)-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
SMILESCOc1ccc(C2=C(n3nn[nH]c3=O)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C24H21F6N5O4/c1-38-16-7-3-14(4-8-16)18-13-22(24(28,29)30,31-20(36)19(18)35-21(37)32-33-34-35)15-5-9-17(10-6-15)39-12-2-11-23(25,26)27/h3-10H,2,11-13H2,1H3,(H,31,36)(H,32,34,37)
InChIKeyQIXISXYHZPEVNA-UHFFFAOYSA-N
XLogP4.04
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.45
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methoxyphenyl)-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The IUPAC name of 4-(4-methoxyphenyl)-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one (CID 139296606) is 4-(4-methoxyphenyl)-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one.
What is the SMILES notation for 4-(4-methoxyphenyl)-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The canonical SMILES for 4-(4-methoxyphenyl)-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is COc1ccc(C2=C(n3nn[nH]c3=O)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
The InChIKey is QIXISXYHZPEVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6N5O4/c1-38-16-7-3-14(4-8-16)18-13-22(24(28,29)30,31-20(36)19(18)35-21(37)32-33-34-35)15-5-9-17(10-6-15)39-12-2-11-23(25,26)27/h3-10H,2,11-13H2,1H3,(H,31,36)(H,32,34,37).
What are the key properties of 4-(4-methoxyphenyl)-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one?
4-(4-methoxyphenyl)-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one has a molecular weight of 557.45 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 139296606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).