N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-(2-iodophenyl)acetamide

C27H33FIN3O2 — CID 130451286

About N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-(2-iodophenyl)acetamide

N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-(2-iodophenyl)acetamide (PubChem CID 130451286) has the molecular formula C27H33FIN3O2 and a molecular weight of 577.48 g/mol. Its IUPAC name is N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-(2-iodophenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-(2-iodophenyl)acetamide
• PubChem CID: 130451286
• Molecular Formula: C27H33FIN3O2
• Molecular Weight: 577.48 g/mol
• Exact Mass: 577.16
• IUPAC Name: N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-(2-iodophenyl)acetamide
• SMILES: Cc1c(NC(=O)Cc2ccccc2I)ccc(F)c1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
• InChI: InChI=1S/C27H33FIN3O2/c1-18-16-31(13-14-32(18)27(34)20-7-3-4-8-20)17-22-19(2)25(12-11-23(22)28)30-26(33)15-21-9-5-6-10-24(21)29/h5-6,9-12,18,20H,3-4,7-8,13-17H2,1-2H3,(H,30,33)/t18-/m0/s1
• InChIKey: YORQOWBSRGMTCM-SFHVURJKSA-N
• XLogP: 5.14
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.48
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-(2-iodophenyl)acetamide?

The IUPAC name of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-(2-iodophenyl)acetamide (CID 130451286) is N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-(2-iodophenyl)acetamide.

What is the SMILES notation for N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-(2-iodophenyl)acetamide?

The canonical SMILES for N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-(2-iodophenyl)acetamide is Cc1c(NC(=O)Cc2ccccc2I)ccc(F)c1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1.

What is the InChIKey of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-(2-iodophenyl)acetamide?

The InChIKey is YORQOWBSRGMTCM-SFHVURJKSA-N. The full InChI is InChI=1S/C27H33FIN3O2/c1-18-16-31(13-14-32(18)27(34)20-7-3-4-8-20)17-22-19(2)25(12-11-23(22)28)30-26(33)15-21-9-5-6-10-24(21)29/h5-6,9-12,18,20H,3-4,7-8,13-17H2,1-2H3,(H,30,33)/t18-/m0/s1.

What are the key properties of N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-(2-iodophenyl)acetamide?

N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-(2-iodophenyl)acetamide has a molecular weight of 577.48 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-4-fluoro-2-methylphenyl]-2-(2-iodophenyl)acetamide is sourced from PubChem (CID 130451286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).