2-[(3S)-1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

C30H34FN3O4 — CID 125021564

About 2-[(3S)-1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[(3S)-1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 125021564) has the molecular formula C30H34FN3O4 and a molecular weight of 519.62 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[(3S)-1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
• PubChem CID: 125021564
• Molecular Formula: C30H34FN3O4
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.25
• IUPAC Name: 2-[(3S)-1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
• SMILES: CN1CCN(C(=O)C[C@@]2(COc3ccccc3)CCCN(C(=O)c3ccc(-c4ccccc4F)o3)C2)CC1
• InChI: InChI=1S/C30H34FN3O4/c1-32-16-18-33(19-17-32)28(35)20-30(22-37-23-8-3-2-4-9-23)14-7-15-34(21-30)29(36)27-13-12-26(38-27)24-10-5-6-11-25(24)31/h2-6,8-13H,7,14-22H2,1H3/t30-/m0/s1
• InChIKey: YKPQBUKESUFVIE-PMERELPUSA-N
• XLogP: 4.55
• TPSA: 66.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The IUPAC name of 2-[(3S)-1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 125021564) is 2-[(3S)-1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

What is the SMILES notation for 2-[(3S)-1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The canonical SMILES for 2-[(3S)-1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)C[C@@]2(COc3ccccc3)CCCN(C(=O)c3ccc(-c4ccccc4F)o3)C2)CC1.

What is the InChIKey of 2-[(3S)-1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?

The InChIKey is YKPQBUKESUFVIE-PMERELPUSA-N. The full InChI is InChI=1S/C30H34FN3O4/c1-32-16-18-33(19-17-32)28(35)20-30(22-37-23-8-3-2-4-9-23)14-7-15-34(21-30)29(36)27-13-12-26(38-27)24-10-5-6-11-25(24)31/h2-6,8-13H,7,14-22H2,1H3/t30-/m0/s1.

What are the key properties of 2-[(3S)-1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?

2-[(3S)-1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 519.62 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[5-(2-fluorophenyl)furan-2-carbonyl]-3-(phenoxymethyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 125021564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).