1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone

C32H33F4N7O2 — CID 58366589

About 1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone

1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone (PubChem CID 58366589) has the molecular formula C32H33F4N7O2 and a molecular weight of 623.66 g/mol. Its IUPAC name is 1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone
• PubChem CID: 58366589
• Molecular Formula: C32H33F4N7O2
• Molecular Weight: 623.66 g/mol
• Exact Mass: 623.26
• IUPAC Name: 1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone
• SMILES: Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1
• InChI: InChI=1S/C32H33F4N7O2/c1-21-3-4-22(13-28(21)43-20-27(38-39-43)24-15-25(19-37-18-24)41-9-11-45-12-10-41)14-30(44)23-16-26(32(34,35)36)31(33)29(17-23)42-7-5-40(2)6-8-42/h3-4,13,15-20H,5-12,14H2,1-2H3
• InChIKey: QIXJNYUOLCMYOD-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 79.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.66
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone?

The IUPAC name of 1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone (CID 58366589) is 1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone.

What is the SMILES notation for 1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone?

The canonical SMILES for 1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone is Cc1ccc(CC(=O)c2cc(N3CCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cncc(N3CCOCC3)c2)nn1.

What is the InChIKey of 1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone?

The InChIKey is QIXJNYUOLCMYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F4N7O2/c1-21-3-4-22(13-28(21)43-20-27(38-39-43)24-15-25(19-37-18-24)41-9-11-45-12-10-41)14-30(44)23-16-26(32(34,35)36)31(33)29(17-23)42-7-5-40(2)6-8-42/h3-4,13,15-20H,5-12,14H2,1-2H3.

What are the key properties of 1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone?

1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone has a molecular weight of 623.66 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[4-methyl-3-[4-(5-morpholin-4-yl-3-pyridinyl)triazol-1-yl]phenyl]ethanone is sourced from PubChem (CID 58366589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).