(3,4-dichlorophenyl)methyl (2S)-2-[[5-fluoro-1-(4-methylpiperazin-1-yl)-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate

C24H31Cl2FN4O5 — CID 10143783

About (3,4-dichlorophenyl)methyl (2S)-2-[[5-fluoro-1-(4-methylpiperazin-1-yl)-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate

(3,4-dichlorophenyl)methyl (2S)-2-[[5-fluoro-1-(4-methylpiperazin-1-yl)-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 10143783) has the molecular formula C24H31Cl2FN4O5 and a molecular weight of 545.44 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl (2S)-2-[[5-fluoro-1-(4-methylpiperazin-1-yl)-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (3,4-dichlorophenyl)methyl (2S)-2-[[5-fluoro-1-(4-methylpiperazin-1-yl)-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate
• PubChem CID: 10143783
• Molecular Formula: C24H31Cl2FN4O5
• Molecular Weight: 545.44 g/mol
• Exact Mass: 544.17
• IUPAC Name: (3,4-dichlorophenyl)methyl (2S)-2-[[5-fluoro-1-(4-methylpiperazin-1-yl)-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate
• SMILES: CN1CCN(C(=O)CC(NC(=O)[C@@H]2CCCCN2C(=O)OCc2ccc(Cl)c(Cl)c2)C(=O)CF)CC1
• InChI: InChI=1S/C24H31Cl2FN4O5/c1-29-8-10-30(11-9-29)22(33)13-19(21(32)14-27)28-23(34)20-4-2-3-7-31(20)24(35)36-15-16-5-6-17(25)18(26)12-16/h5-6,12,19-20H,2-4,7-11,13-15H2,1H3,(H,28,34)/t19?,20-/m0/s1
• InChIKey: GDZRRAWWZLGQLI-ANYOKISRSA-N
• XLogP: 2.67
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.44
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl (2S)-2-[[5-fluoro-1-(4-methylpiperazin-1-yl)-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate?

The IUPAC name of (3,4-dichlorophenyl)methyl (2S)-2-[[5-fluoro-1-(4-methylpiperazin-1-yl)-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate (CID 10143783) is (3,4-dichlorophenyl)methyl (2S)-2-[[5-fluoro-1-(4-methylpiperazin-1-yl)-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate.

What is the SMILES notation for (3,4-dichlorophenyl)methyl (2S)-2-[[5-fluoro-1-(4-methylpiperazin-1-yl)-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate?

The canonical SMILES for (3,4-dichlorophenyl)methyl (2S)-2-[[5-fluoro-1-(4-methylpiperazin-1-yl)-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate is CN1CCN(C(=O)CC(NC(=O)[C@@H]2CCCCN2C(=O)OCc2ccc(Cl)c(Cl)c2)C(=O)CF)CC1.

What is the InChIKey of (3,4-dichlorophenyl)methyl (2S)-2-[[5-fluoro-1-(4-methylpiperazin-1-yl)-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate?

The InChIKey is GDZRRAWWZLGQLI-ANYOKISRSA-N. The full InChI is InChI=1S/C24H31Cl2FN4O5/c1-29-8-10-30(11-9-29)22(33)13-19(21(32)14-27)28-23(34)20-4-2-3-7-31(20)24(35)36-15-16-5-6-17(25)18(26)12-16/h5-6,12,19-20H,2-4,7-11,13-15H2,1H3,(H,28,34)/t19?,20-/m0/s1.

What are the key properties of (3,4-dichlorophenyl)methyl (2S)-2-[[5-fluoro-1-(4-methylpiperazin-1-yl)-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate?

(3,4-dichlorophenyl)methyl (2S)-2-[[5-fluoro-1-(4-methylpiperazin-1-yl)-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 545.44 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-dichlorophenyl)methyl (2S)-2-[[5-fluoro-1-(4-methylpiperazin-1-yl)-1,4-dioxopentan-3-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 10143783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).