(2,2,2-trifluoroacetyl) 2-[[(2S)-2-methoxypropyl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoate

C20H23F6N3O5 — CID 87604676

About (2,2,2-trifluoroacetyl) 2-[[(2S)-2-methoxypropyl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoate

(2,2,2-trifluoroacetyl) 2-[[(2S)-2-methoxypropyl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 87604676) has the molecular formula C20H23F6N3O5 and a molecular weight of 499.41 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[[(2S)-2-methoxypropyl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) 2-[[(2S)-2-methoxypropyl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
• PubChem CID: 87604676
• Molecular Formula: C20H23F6N3O5
• Molecular Weight: 499.41 g/mol
• Exact Mass: 499.15
• IUPAC Name: (2,2,2-trifluoroacetyl) 2-[[(2S)-2-methoxypropyl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
• SMILES: CO[C@@H](C)CN(C(=O)C(F)(F)F)c1cc(N2CCN(C)CC2)ccc1C(=O)OC(=O)C(F)(F)F
• InChI: InChI=1S/C20H23F6N3O5/c1-12(33-3)11-29(17(31)19(21,22)23)15-10-13(28-8-6-27(2)7-9-28)4-5-14(15)16(30)34-18(32)20(24,25)26/h4-5,10,12H,6-9,11H2,1-3H3/t12-/m0/s1
• InChIKey: ZOKSVSFAQUPQAR-LBPRGKRZSA-N
• XLogP: 2.61
• TPSA: 79.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.41
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[[(2S)-2-methoxypropyl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?

The IUPAC name of (2,2,2-trifluoroacetyl) 2-[[(2S)-2-methoxypropyl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoate (CID 87604676) is (2,2,2-trifluoroacetyl) 2-[[(2S)-2-methoxypropyl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[[(2S)-2-methoxypropyl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[[(2S)-2-methoxypropyl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoate is CO[C@@H](C)CN(C(=O)C(F)(F)F)c1cc(N2CCN(C)CC2)ccc1C(=O)OC(=O)C(F)(F)F.

What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[[(2S)-2-methoxypropyl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?

The InChIKey is ZOKSVSFAQUPQAR-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23F6N3O5/c1-12(33-3)11-29(17(31)19(21,22)23)15-10-13(28-8-6-27(2)7-9-28)4-5-14(15)16(30)34-18(32)20(24,25)26/h4-5,10,12H,6-9,11H2,1-3H3/t12-/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) 2-[[(2S)-2-methoxypropyl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoate?

(2,2,2-trifluoroacetyl) 2-[[(2S)-2-methoxypropyl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 499.41 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) 2-[[(2S)-2-methoxypropyl]-(2,2,2-trifluoroacetyl)amino]-4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 87604676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).