(2S)-2-(4-butoxy-2-fluorophenyl)-4-[4-(difluoromethyl)phenyl]-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one

C24H24F3N5O3 — CID 137102380

IUPAC(2S)-2-(4-butoxy-2-fluorophenyl)-4-[4-(difluoromethyl)phenyl]-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one
SMILESCCCCOc1ccc([C@]2(C)CC(c3ccc(C(F)F)cc3)=C(n3nn[nH]c3=O)C(=O)N2)c(F)c1
InChIInChI=1S/C24H24F3N5O3/c1-3-4-11-35-16-9-10-18(19(25)12-16)24(2)13-17(14-5-7-15(8-6-14)21(26)27)20(22(33)28-24)32-23(34)29-30-31-32/h5-10,12,21H,3-4,11,13H2,1-2H3,(H,28,33)(H,29,31,34)/t24-/m0/s1
InChIKeyWGOXZMIXMKBZNK-DEOSSOPVSA-N
MW487.48 g/mol
LogP4.03
Rot. Bonds8

About (2S)-2-(4-butoxy-2-fluorophenyl)-4-[4-(difluoromethyl)phenyl]-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one

(2S)-2-(4-butoxy-2-fluorophenyl)-4-[4-(difluoromethyl)phenyl]-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one (PubChem CID 137102380) has the molecular formula C24H24F3N5O3 and a molecular weight of 487.48 g/mol. Its IUPAC name is (2S)-2-(4-butoxy-2-fluorophenyl)-4-[4-(difluoromethyl)phenyl]-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name(2S)-2-(4-butoxy-2-fluorophenyl)-4-[4-(difluoromethyl)phenyl]-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one
PubChem CID137102380
Molecular FormulaC24H24F3N5O3
Molecular Weight487.48 g/mol
Exact Mass487.18
IUPAC Name(2S)-2-(4-butoxy-2-fluorophenyl)-4-[4-(difluoromethyl)phenyl]-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one
SMILESCCCCOc1ccc([C@]2(C)CC(c3ccc(C(F)F)cc3)=C(n3nn[nH]c3=O)C(=O)N2)c(F)c1
InChIInChI=1S/C24H24F3N5O3/c1-3-4-11-35-16-9-10-18(19(25)12-16)24(2)13-17(14-5-7-15(8-6-14)21(26)27)20(22(33)28-24)32-23(34)29-30-31-32/h5-10,12,21H,3-4,11,13H2,1-2H3,(H,28,33)(H,29,31,34)/t24-/m0/s1
InChIKeyWGOXZMIXMKBZNK-DEOSSOPVSA-N
XLogP4.03
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.03
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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Related Compounds

(2S)-4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-4H-1,2,4-triazol-1-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
CID 136970075
(2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-(2-fluoro-4-pentylphenyl)-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one
CID 137102368
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
(2S)-4-(5-acetylthiophen-2-yl)-2-(4-butoxy-2-fluorophenyl)-2-methyl-5-(5-oxo-4H-triazol-1-yl)-1,3-dihydropyridin-6-one
CID 134489862
(2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
CID 136970071
(2S)-2-(4-butoxy-2-fluorophenyl)-4-(1-cyclobutylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
CID 130444546
2-(4-butoxy-2-fluorophenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide
CID 131971644
4-(5-ethyl-1,3-thiazol-2-yl)-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
CID 130444505
2-(4-butoxy-2-fluorophenyl)-4-(1-cyclobutylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide;2-(4-butoxy-2-fluorophenyl)-4-(1-cyclobutylpyrazol-3-yl)-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide;2-(4-butoxy-2-fluorophenyl)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide;2-(4-butoxy-2-fluorophenyl)-N-cyclopropylsulfonyl-2-methyl-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-1,3-dihydropyridine-5-carboxamide;2-(4-butoxy-2-fluorophenyl)-2-methyl-N-methylsulfonyl-6-oxo-4-(1-propan-2-ylpyrazol-3-yl)-1,3-dihydropyridine-5-carboxamide
CID 159482781
2-(4-butoxyphenyl)-4-(6-methoxy-3-pyridinyl)-2,5-dimethyl-1,3-dihydropyridin-6-one
CID 130206330
4-[4-(difluoromethyl)phenyl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-1-methylsulfonyl-2-(trifluoromethyl)-3H-pyridin-6-one
CID 130476035
(2S)-4-[5-(1-hydroxyethyl)thiophen-2-yl]-5-(5-oxo-1H-tetrazol-4-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
CID 136970073

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-butoxy-2-fluorophenyl)-4-[4-(difluoromethyl)phenyl]-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one?
The IUPAC name of (2S)-2-(4-butoxy-2-fluorophenyl)-4-[4-(difluoromethyl)phenyl]-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one (CID 137102380) is (2S)-2-(4-butoxy-2-fluorophenyl)-4-[4-(difluoromethyl)phenyl]-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one.
What is the SMILES notation for (2S)-2-(4-butoxy-2-fluorophenyl)-4-[4-(difluoromethyl)phenyl]-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one?
The canonical SMILES for (2S)-2-(4-butoxy-2-fluorophenyl)-4-[4-(difluoromethyl)phenyl]-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one is CCCCOc1ccc([C@]2(C)CC(c3ccc(C(F)F)cc3)=C(n3nn[nH]c3=O)C(=O)N2)c(F)c1.
What is the InChIKey of (2S)-2-(4-butoxy-2-fluorophenyl)-4-[4-(difluoromethyl)phenyl]-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one?
The InChIKey is WGOXZMIXMKBZNK-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H24F3N5O3/c1-3-4-11-35-16-9-10-18(19(25)12-16)24(2)13-17(14-5-7-15(8-6-14)21(26)27)20(22(33)28-24)32-23(34)29-30-31-32/h5-10,12,21H,3-4,11,13H2,1-2H3,(H,28,33)(H,29,31,34)/t24-/m0/s1.
What are the key properties of (2S)-2-(4-butoxy-2-fluorophenyl)-4-[4-(difluoromethyl)phenyl]-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one?
(2S)-2-(4-butoxy-2-fluorophenyl)-4-[4-(difluoromethyl)phenyl]-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one has a molecular weight of 487.48 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-butoxy-2-fluorophenyl)-4-[4-(difluoromethyl)phenyl]-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 137102380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).