1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(oxan-2-yl)propan-2-one

C27H39FN2O3 — CID 146893166

About 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(oxan-2-yl)propan-2-one

1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(oxan-2-yl)propan-2-one (PubChem CID 146893166) has the molecular formula C27H39FN2O3 and a molecular weight of 458.62 g/mol. Its IUPAC name is 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(oxan-2-yl)propan-2-one.

Molecular Properties

• Compound Name: 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(oxan-2-yl)propan-2-one
• PubChem CID: 146893166
• Molecular Formula: C27H39FN2O3
• Molecular Weight: 458.62 g/mol
• Exact Mass: 458.29
• IUPAC Name: 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(oxan-2-yl)propan-2-one
• SMILES: Cc1c(CC(=O)CC2CCCCO2)cc(F)cc1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1
• InChI: InChI=1S/C27H39FN2O3/c1-19-17-29(10-11-30(19)27(32)21-7-3-4-8-21)18-23-14-24(28)13-22(20(23)2)15-25(31)16-26-9-5-6-12-33-26/h13-14,19,21,26H,3-12,15-18H2,1-2H3/t19-,26?/m0/s1
• InChIKey: TVADCMJJZPFTTI-SXMXNQBWSA-N
• XLogP: 4.43
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.62
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(oxan-2-yl)propan-2-one?

The IUPAC name of 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(oxan-2-yl)propan-2-one (CID 146893166) is 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(oxan-2-yl)propan-2-one.

What is the SMILES notation for 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(oxan-2-yl)propan-2-one?

The canonical SMILES for 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(oxan-2-yl)propan-2-one is Cc1c(CC(=O)CC2CCCCO2)cc(F)cc1CN1CCN(C(=O)C2CCCC2)[C@@H](C)C1.

What is the InChIKey of 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(oxan-2-yl)propan-2-one?

The InChIKey is TVADCMJJZPFTTI-SXMXNQBWSA-N. The full InChI is InChI=1S/C27H39FN2O3/c1-19-17-29(10-11-30(19)27(32)21-7-3-4-8-21)18-23-14-24(28)13-22(20(23)2)15-25(31)16-26-9-5-6-12-33-26/h13-14,19,21,26H,3-12,15-18H2,1-2H3/t19-,26?/m0/s1.

What are the key properties of 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(oxan-2-yl)propan-2-one?

1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(oxan-2-yl)propan-2-one has a molecular weight of 458.62 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-3-(oxan-2-yl)propan-2-one is sourced from PubChem (CID 146893166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).