2-[4-[2-fluoro-4-[2-oxo-2-(1,4,5-trimethylpyrrol-3-yl)ethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone

C35H38FN3O2 — CID 158892698

About 2-[4-[2-fluoro-4-[2-oxo-2-(1,4,5-trimethylpyrrol-3-yl)ethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone

2-[4-[2-fluoro-4-[2-oxo-2-(1,4,5-trimethylpyrrol-3-yl)ethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone (PubChem CID 158892698) has the molecular formula C35H38FN3O2 and a molecular weight of 551.71 g/mol. Its IUPAC name is 2-[4-[2-fluoro-4-[2-oxo-2-(1,4,5-trimethylpyrrol-3-yl)ethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-fluoro-4-[2-oxo-2-(1,4,5-trimethylpyrrol-3-yl)ethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone
• PubChem CID: 158892698
• Molecular Formula: C35H38FN3O2
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.29
• IUPAC Name: 2-[4-[2-fluoro-4-[2-oxo-2-(1,4,5-trimethylpyrrol-3-yl)ethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone
• SMILES: Cc1c(C(=O)Cc2ccc(Nc3ccc(CC(=O)c4ccc(N5CCC(C)CC5)cc4)cc3)c(F)c2)cn(C)c1C
• InChI: InChI=1S/C35H38FN3O2/c1-23-15-17-39(18-16-23)30-12-8-28(9-13-30)34(40)20-26-5-10-29(11-6-26)37-33-14-7-27(19-32(33)36)21-35(41)31-22-38(4)25(3)24(31)2/h5-14,19,22-23,37H,15-18,20-21H2,1-4H3
• InChIKey: INRXOFQYYANQKH-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-fluoro-4-[2-oxo-2-(1,4,5-trimethylpyrrol-3-yl)ethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone?

The IUPAC name of 2-[4-[2-fluoro-4-[2-oxo-2-(1,4,5-trimethylpyrrol-3-yl)ethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone (CID 158892698) is 2-[4-[2-fluoro-4-[2-oxo-2-(1,4,5-trimethylpyrrol-3-yl)ethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone.

What is the SMILES notation for 2-[4-[2-fluoro-4-[2-oxo-2-(1,4,5-trimethylpyrrol-3-yl)ethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone?

The canonical SMILES for 2-[4-[2-fluoro-4-[2-oxo-2-(1,4,5-trimethylpyrrol-3-yl)ethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone is Cc1c(C(=O)Cc2ccc(Nc3ccc(CC(=O)c4ccc(N5CCC(C)CC5)cc4)cc3)c(F)c2)cn(C)c1C.

What is the InChIKey of 2-[4-[2-fluoro-4-[2-oxo-2-(1,4,5-trimethylpyrrol-3-yl)ethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone?

The InChIKey is INRXOFQYYANQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN3O2/c1-23-15-17-39(18-16-23)30-12-8-28(9-13-30)34(40)20-26-5-10-29(11-6-26)37-33-14-7-27(19-32(33)36)21-35(41)31-22-38(4)25(3)24(31)2/h5-14,19,22-23,37H,15-18,20-21H2,1-4H3.

What are the key properties of 2-[4-[2-fluoro-4-[2-oxo-2-(1,4,5-trimethylpyrrol-3-yl)ethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone?

2-[4-[2-fluoro-4-[2-oxo-2-(1,4,5-trimethylpyrrol-3-yl)ethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone has a molecular weight of 551.71 g/mol, XLogP of 7.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-fluoro-4-[2-oxo-2-(1,4,5-trimethylpyrrol-3-yl)ethyl]anilino]phenyl]-1-[4-(4-methylpiperidin-1-yl)phenyl]ethanone is sourced from PubChem (CID 158892698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).