tert-butyl 2-[3-[[2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]-2-methylphenyl]acetate

C25H27FN2O4 — CID 66907361

IUPACtert-butyl 2-[3-[[2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]-2-methylphenyl]acetate
SMILESCc1c(CC(=O)OC(C)(C)C)cccc1NC(=O)N1C=CC(=O)CC1c1ccc(F)cc1
InChIInChI=1S/C25H27FN2O4/c1-16-18(14-23(30)32-25(2,3)4)6-5-7-21(16)27-24(31)28-13-12-20(29)15-22(28)17-8-10-19(26)11-9-17/h5-13,22H,14-15H2,1-4H3,(H,27,31)
InChIKeyYXRXSRAECKWKBM-UHFFFAOYSA-N
MW438.50 g/mol
LogP5.08
Rot. Bonds4

About tert-butyl 2-[3-[[2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]-2-methylphenyl]acetate

tert-butyl 2-[3-[[2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]-2-methylphenyl]acetate (PubChem CID 66907361) has the molecular formula C25H27FN2O4 and a molecular weight of 438.50 g/mol. Its IUPAC name is tert-butyl 2-[3-[[2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]-2-methylphenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[[2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]-2-methylphenyl]acetate
PubChem CID66907361
Molecular FormulaC25H27FN2O4
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Nametert-butyl 2-[3-[[2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]-2-methylphenyl]acetate
SMILESCc1c(CC(=O)OC(C)(C)C)cccc1NC(=O)N1C=CC(=O)CC1c1ccc(F)cc1
InChIInChI=1S/C25H27FN2O4/c1-16-18(14-23(30)32-25(2,3)4)6-5-7-21(16)27-24(31)28-13-12-20(29)15-22(28)17-8-10-19(26)11-9-17/h5-13,22H,14-15H2,1-4H3,(H,27,31)
InChIKeyYXRXSRAECKWKBM-UHFFFAOYSA-N
XLogP5.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[[2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]-2-methylphenyl]acetate?
The IUPAC name of tert-butyl 2-[3-[[2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]-2-methylphenyl]acetate (CID 66907361) is tert-butyl 2-[3-[[2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]-2-methylphenyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[[2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]-2-methylphenyl]acetate?
The canonical SMILES for tert-butyl 2-[3-[[2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]-2-methylphenyl]acetate is Cc1c(CC(=O)OC(C)(C)C)cccc1NC(=O)N1C=CC(=O)CC1c1ccc(F)cc1.
What is the InChIKey of tert-butyl 2-[3-[[2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]-2-methylphenyl]acetate?
The InChIKey is YXRXSRAECKWKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O4/c1-16-18(14-23(30)32-25(2,3)4)6-5-7-21(16)27-24(31)28-13-12-20(29)15-22(28)17-8-10-19(26)11-9-17/h5-13,22H,14-15H2,1-4H3,(H,27,31).
What are the key properties of tert-butyl 2-[3-[[2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]-2-methylphenyl]acetate?
tert-butyl 2-[3-[[2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]-2-methylphenyl]acetate has a molecular weight of 438.50 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[[2-(4-fluorophenyl)-4-oxo-2,3-dihydropyridine-1-carbonyl]amino]-2-methylphenyl]acetate is sourced from PubChem (CID 66907361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).