[4-[[5,6-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]phenyl] propanoate

C25H23F3N2O4 — CID 91175510

IUPAC[4-[[5,6-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(NC(=O)c2cc(C)c(C)n(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIInChI=1S/C25H23F3N2O4/c1-4-22(31)34-20-11-9-19(10-12-20)29-23(32)21-13-15(2)16(3)30(24(21)33)14-17-5-7-18(8-6-17)25(26,27)28/h5-13H,4,14H2,1-3H3,(H,29,32)
InChIKeyQVESDMJALHNAAT-UHFFFAOYSA-N
MW472.46 g/mol
LogP5.10
Rot. Bonds6

About [4-[[5,6-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]phenyl] propanoate

[4-[[5,6-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]phenyl] propanoate (PubChem CID 91175510) has the molecular formula C25H23F3N2O4 and a molecular weight of 472.46 g/mol. Its IUPAC name is [4-[[5,6-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]phenyl] propanoate.

Molecular Properties

Compound Name[4-[[5,6-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]phenyl] propanoate
PubChem CID91175510
Molecular FormulaC25H23F3N2O4
Molecular Weight472.46 g/mol
Exact Mass472.16
IUPAC Name[4-[[5,6-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]phenyl] propanoate
SMILESCCC(=O)Oc1ccc(NC(=O)c2cc(C)c(C)n(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIInChI=1S/C25H23F3N2O4/c1-4-22(31)34-20-11-9-19(10-12-20)29-23(32)21-13-15(2)16(3)30(24(21)33)14-17-5-7-18(8-6-17)25(26,27)28/h5-13H,4,14H2,1-3H3,(H,29,32)
InChIKeyQVESDMJALHNAAT-UHFFFAOYSA-N
XLogP5.10
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[5,6-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]phenyl] propanoate?
The IUPAC name of [4-[[5,6-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]phenyl] propanoate (CID 91175510) is [4-[[5,6-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]phenyl] propanoate.
What is the SMILES notation for [4-[[5,6-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]phenyl] propanoate?
The canonical SMILES for [4-[[5,6-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]phenyl] propanoate is CCC(=O)Oc1ccc(NC(=O)c2cc(C)c(C)n(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1.
What is the InChIKey of [4-[[5,6-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]phenyl] propanoate?
The InChIKey is QVESDMJALHNAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O4/c1-4-22(31)34-20-11-9-19(10-12-20)29-23(32)21-13-15(2)16(3)30(24(21)33)14-17-5-7-18(8-6-17)25(26,27)28/h5-13H,4,14H2,1-3H3,(H,29,32).
What are the key properties of [4-[[5,6-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]phenyl] propanoate?
[4-[[5,6-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]phenyl] propanoate has a molecular weight of 472.46 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5,6-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]phenyl] propanoate is sourced from PubChem (CID 91175510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).