N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C27H24F6N4O4 — CID 138542083

About N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 138542083) has the molecular formula C27H24F6N4O4 and a molecular weight of 582.50 g/mol. Its IUPAC name is N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 138542083
• Molecular Formula: C27H24F6N4O4
• Molecular Weight: 582.50 g/mol
• Exact Mass: 582.17
• IUPAC Name: N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: CC1CN(c2cc(F)c(-c3ccc4c(c3)OC(F)(F)O4)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(C)N1C
• InChI: InChI=1S/C27H24F6N4O4/c1-13-11-37(12-14(2)36(13)3)21-9-19(28)16(15-4-5-22-23(6-15)41-27(32,33)40-22)7-20(21)35-25(39)17-10-34-24(38)8-18(17)26(29,30)31/h4-10,13-14H,11-12H2,1-3H3,(H,34,38)(H,35,39)
• InChIKey: JGIMVAIQTQQIAT-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 86.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.50
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 138542083) is N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CC1CN(c2cc(F)c(-c3ccc4c(c3)OC(F)(F)O4)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(C)N1C.

What is the InChIKey of N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is JGIMVAIQTQQIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N4O4/c1-13-11-37(12-14(2)36(13)3)21-9-19(28)16(15-4-5-22-23(6-15)41-27(32,33)40-22)7-20(21)35-25(39)17-10-34-24(38)8-18(17)26(29,30)31/h4-10,13-14H,11-12H2,1-3H3,(H,34,38)(H,35,39).

What are the key properties of N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 582.50 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-fluoro-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138542083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).