4-tert-butyl-N-[3-[6-[3-fluoro-4-(piperidin-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

C35H40FN5O2 — CID 58729081

IUPAC4-tert-butyl-N-[3-[6-[3-fluoro-4-(piperidin-1-ylmethyl)anilino]-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(CN3CCCCC3)c(F)c2)n1
InChIInChI=1S/C35H40FN5O2/c1-23-28(10-9-11-30(23)39-33(42)24-12-15-26(16-13-24)35(2,3)4)31-22-40(5)34(43)32(38-31)37-27-17-14-25(29(36)20-27)21-41-18-7-6-8-19-41/h9-17,20,22H,6-8,18-19,21H2,1-5H3,(H,37,38)(H,39,42)
InChIKeyYYGUWCZTYISKAC-UHFFFAOYSA-N
MW581.74 g/mol
LogP7.17
Rot. Bonds7

About 4-tert-butyl-N-[3-[6-[3-fluoro-4-(piperidin-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide

4-tert-butyl-N-[3-[6-[3-fluoro-4-(piperidin-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (PubChem CID 58729081) has the molecular formula C35H40FN5O2 and a molecular weight of 581.74 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[6-[3-fluoro-4-(piperidin-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[6-[3-fluoro-4-(piperidin-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide
PubChem CID58729081
Molecular FormulaC35H40FN5O2
Molecular Weight581.74 g/mol
Exact Mass581.32
IUPAC Name4-tert-butyl-N-[3-[6-[3-fluoro-4-(piperidin-1-ylmethyl)anilino]-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(CN3CCCCC3)c(F)c2)n1
InChIInChI=1S/C35H40FN5O2/c1-23-28(10-9-11-30(23)39-33(42)24-12-15-26(16-13-24)35(2,3)4)31-22-40(5)34(43)32(38-31)37-27-17-14-25(29(36)20-27)21-41-18-7-6-8-19-41/h9-17,20,22H,6-8,18-19,21H2,1-5H3,(H,37,38)(H,39,42)
InChIKeyYYGUWCZTYISKAC-UHFFFAOYSA-N
XLogP7.17
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[6-[3-fluoro-4-(piperidin-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[6-[3-fluoro-4-(piperidin-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide (CID 58729081) is 4-tert-butyl-N-[3-[6-[3-fluoro-4-(piperidin-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[6-[3-fluoro-4-(piperidin-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[6-[3-fluoro-4-(piperidin-1-ylmethyl)anilino]-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(CN3CCCCC3)c(F)c2)n1.
What is the InChIKey of 4-tert-butyl-N-[3-[6-[3-fluoro-4-(piperidin-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
The InChIKey is YYGUWCZTYISKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN5O2/c1-23-28(10-9-11-30(23)39-33(42)24-12-15-26(16-13-24)35(2,3)4)31-22-40(5)34(43)32(38-31)37-27-17-14-25(29(36)20-27)21-41-18-7-6-8-19-41/h9-17,20,22H,6-8,18-19,21H2,1-5H3,(H,37,38)(H,39,42).
What are the key properties of 4-tert-butyl-N-[3-[6-[3-fluoro-4-(piperidin-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide?
4-tert-butyl-N-[3-[6-[3-fluoro-4-(piperidin-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide has a molecular weight of 581.74 g/mol, XLogP of 7.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[6-[3-fluoro-4-(piperidin-1-ylmethyl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]benzamide is sourced from PubChem (CID 58729081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).