N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-fluorophenyl)propanamide

C28H35F2N3O2 — CID 118452353

About N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-fluorophenyl)propanamide

N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-fluorophenyl)propanamide (PubChem CID 118452353) has the molecular formula C28H35F2N3O2 and a molecular weight of 483.60 g/mol. Its IUPAC name is N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-fluorophenyl)propanamide
• PubChem CID: 118452353
• Molecular Formula: C28H35F2N3O2
• Molecular Weight: 483.60 g/mol
• Exact Mass: 483.27
• IUPAC Name: N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-fluorophenyl)propanamide
• SMILES: Cc1c(CN2CCN(C(=O)C3CCCC3)C(C)C2)cc(F)cc1NC(=O)CCc1cccc(F)c1
• InChI: InChI=1S/C28H35F2N3O2/c1-19-17-32(12-13-33(19)28(35)22-7-3-4-8-22)18-23-15-25(30)16-26(20(23)2)31-27(34)11-10-21-6-5-9-24(29)14-21/h5-6,9,14-16,19,22H,3-4,7-8,10-13,17-18H2,1-2H3,(H,31,34)
• InChIKey: OTEYZBCUEAUUOJ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.60
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-fluorophenyl)propanamide?

The IUPAC name of N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-fluorophenyl)propanamide (CID 118452353) is N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-fluorophenyl)propanamide.

What is the SMILES notation for N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-fluorophenyl)propanamide?

The canonical SMILES for N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-fluorophenyl)propanamide is Cc1c(CN2CCN(C(=O)C3CCCC3)C(C)C2)cc(F)cc1NC(=O)CCc1cccc(F)c1.

What is the InChIKey of N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-fluorophenyl)propanamide?

The InChIKey is OTEYZBCUEAUUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N3O2/c1-19-17-32(12-13-33(19)28(35)22-7-3-4-8-22)18-23-15-25(30)16-26(20(23)2)31-27(34)11-10-21-6-5-9-24(29)14-21/h5-6,9,14-16,19,22H,3-4,7-8,10-13,17-18H2,1-2H3,(H,31,34).

What are the key properties of N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-fluorophenyl)propanamide?

N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-fluorophenyl)propanamide has a molecular weight of 483.60 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(3-fluorophenyl)propanamide is sourced from PubChem (CID 118452353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).