2-acetyl-N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]benzamide

C34H34FN3O3 — CID 156906907

IUPAC2-acetyl-N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]benzamide
SMILESCC(=O)c1ccccc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1
InChIInChI=1S/C34H34FN3O3/c1-23(39)29-12-5-6-13-30(29)33(41)38(28-16-14-26(15-17-28)34(2,3)4)31(25-10-8-19-36-22-25)32(40)37-20-18-24-9-7-11-27(35)21-24/h5-17,19,21-22,31H,18,20H2,1-4H3,(H,37,40)
InChIKeyQTWRJVQSSJFIBQ-UHFFFAOYSA-N
MW551.66 g/mol
LogP6.47
Rot. Bonds9

About 2-acetyl-N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]benzamide

2-acetyl-N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]benzamide (PubChem CID 156906907) has the molecular formula C34H34FN3O3 and a molecular weight of 551.66 g/mol. Its IUPAC name is 2-acetyl-N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]benzamide.

Molecular Properties

Compound Name2-acetyl-N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]benzamide
PubChem CID156906907
Molecular FormulaC34H34FN3O3
Molecular Weight551.66 g/mol
Exact Mass551.26
IUPAC Name2-acetyl-N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]benzamide
SMILESCC(=O)c1ccccc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1
InChIInChI=1S/C34H34FN3O3/c1-23(39)29-12-5-6-13-30(29)33(41)38(28-16-14-26(15-17-28)34(2,3)4)31(25-10-8-19-36-22-25)32(40)37-20-18-24-9-7-11-27(35)21-24/h5-17,19,21-22,31H,18,20H2,1-4H3,(H,37,40)
InChIKeyQTWRJVQSSJFIBQ-UHFFFAOYSA-N
XLogP6.47
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.66
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]benzamide?
The IUPAC name of 2-acetyl-N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]benzamide (CID 156906907) is 2-acetyl-N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]benzamide.
What is the SMILES notation for 2-acetyl-N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]benzamide?
The canonical SMILES for 2-acetyl-N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]benzamide is CC(=O)c1ccccc1C(=O)N(c1ccc(C(C)(C)C)cc1)C(C(=O)NCCc1cccc(F)c1)c1cccnc1.
What is the InChIKey of 2-acetyl-N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]benzamide?
The InChIKey is QTWRJVQSSJFIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN3O3/c1-23(39)29-12-5-6-13-30(29)33(41)38(28-16-14-26(15-17-28)34(2,3)4)31(25-10-8-19-36-22-25)32(40)37-20-18-24-9-7-11-27(35)21-24/h5-17,19,21-22,31H,18,20H2,1-4H3,(H,37,40).
What are the key properties of 2-acetyl-N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]benzamide?
2-acetyl-N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]benzamide has a molecular weight of 551.66 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]benzamide is sourced from PubChem (CID 156906907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).