4-tert-butyl-N-[3-[6-(4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

C29H29FN4O2 — CID 11852670

IUPAC4-tert-butyl-N-[3-[6-(4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C29H29FN4O2/c1-18-23(25-17-34(5)28(36)26(32-25)31-22-15-13-21(30)14-16-22)7-6-8-24(18)33-27(35)19-9-11-20(12-10-19)29(2,3)4/h6-17H,1-5H3,(H,31,32)(H,33,35)
InChIKeyPCZQMAHSTCYJHO-UHFFFAOYSA-N
MW484.58 g/mol
LogP6.19
Rot. Bonds5

About 4-tert-butyl-N-[3-[6-(4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

4-tert-butyl-N-[3-[6-(4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 11852670) has the molecular formula C29H29FN4O2 and a molecular weight of 484.58 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[6-(4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[6-(4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
PubChem CID11852670
Molecular FormulaC29H29FN4O2
Molecular Weight484.58 g/mol
Exact Mass484.23
IUPAC Name4-tert-butyl-N-[3-[6-(4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
SMILESCc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/C29H29FN4O2/c1-18-23(25-17-34(5)28(36)26(32-25)31-22-15-13-21(30)14-16-22)7-6-8-24(18)33-27(35)19-9-11-20(12-10-19)29(2,3)4/h6-17H,1-5H3,(H,31,32)(H,33,35)
InChIKeyPCZQMAHSTCYJHO-UHFFFAOYSA-N
XLogP6.19
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[6-(4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[6-(4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (CID 11852670) is 4-tert-butyl-N-[3-[6-(4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[6-(4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[6-(4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 4-tert-butyl-N-[3-[6-(4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The InChIKey is PCZQMAHSTCYJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O2/c1-18-23(25-17-34(5)28(36)26(32-25)31-22-15-13-21(30)14-16-22)7-6-8-24(18)33-27(35)19-9-11-20(12-10-19)29(2,3)4/h6-17H,1-5H3,(H,31,32)(H,33,35).
What are the key properties of 4-tert-butyl-N-[3-[6-(4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
4-tert-butyl-N-[3-[6-(4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 484.58 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[6-(4-fluoroanilino)-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 11852670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).