[5-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

C27H32FN3O2 — CID 42750611

About [5-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone

[5-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (PubChem CID 42750611) has the molecular formula C27H32FN3O2 and a molecular weight of 449.57 g/mol. Its IUPAC name is [5-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
• PubChem CID: 42750611
• Molecular Formula: C27H32FN3O2
• Molecular Weight: 449.57 g/mol
• Exact Mass: 449.25
• IUPAC Name: [5-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
• SMILES: Cc1ccccc1N1CCN(C(=O)c2ccc(CN(Cc3ccc(F)cc3)C(C)C)o2)CC1
• InChI: InChI=1S/C27H32FN3O2/c1-20(2)31(18-22-8-10-23(28)11-9-22)19-24-12-13-26(33-24)27(32)30-16-14-29(15-17-30)25-7-5-4-6-21(25)3/h4-13,20H,14-19H2,1-3H3
• InChIKey: PXGUIVFRIXNWAB-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 39.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.57
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [5-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?

The IUPAC name of [5-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone (CID 42750611) is [5-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [5-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?

The canonical SMILES for [5-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is Cc1ccccc1N1CCN(C(=O)c2ccc(CN(Cc3ccc(F)cc3)C(C)C)o2)CC1.

What is the InChIKey of [5-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?

The InChIKey is PXGUIVFRIXNWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O2/c1-20(2)31(18-22-8-10-23(28)11-9-22)19-24-12-13-26(33-24)27(32)30-16-14-29(15-17-30)25-7-5-4-6-21(25)3/h4-13,20H,14-19H2,1-3H3.

What are the key properties of [5-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone?

[5-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 449.57 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(4-fluorophenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42750611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).