methyl 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]acetyl]piperazin-1-yl]-4-methoxybenzoate

C20H25Cl2F3N4O4 — CID 143061939

About methyl 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]acetyl]piperazin-1-yl]-4-methoxybenzoate

methyl 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]acetyl]piperazin-1-yl]-4-methoxybenzoate (PubChem CID 143061939) has the molecular formula C20H25Cl2F3N4O4 and a molecular weight of 513.34 g/mol. Its IUPAC name is methyl 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]acetyl]piperazin-1-yl]-4-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]acetyl]piperazin-1-yl]-4-methoxybenzoate
• PubChem CID: 143061939
• Molecular Formula: C20H25Cl2F3N4O4
• Molecular Weight: 513.34 g/mol
• Exact Mass: 512.12
• IUPAC Name: methyl 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]acetyl]piperazin-1-yl]-4-methoxybenzoate
• SMILES: CCN(CC(=O)N1CCN(c2cc(OC)c(Cl)cc2C(=O)OC)CC1)/N=C(\CCl)C(F)(F)F
• InChI: InChI=1S/C20H25Cl2F3N4O4/c1-4-29(26-17(11-21)20(23,24)25)12-18(30)28-7-5-27(6-8-28)15-10-16(32-2)14(22)9-13(15)19(31)33-3/h9-10H,4-8,11-12H2,1-3H3/b26-17+
• InChIKey: XYUXTKVJTPEVRF-YZSQISJMSA-N
• XLogP: 3.26
• TPSA: 74.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.34
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]acetyl]piperazin-1-yl]-4-methoxybenzoate?

The IUPAC name of methyl 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]acetyl]piperazin-1-yl]-4-methoxybenzoate (CID 143061939) is methyl 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]acetyl]piperazin-1-yl]-4-methoxybenzoate.

What is the SMILES notation for methyl 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]acetyl]piperazin-1-yl]-4-methoxybenzoate?

The canonical SMILES for methyl 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]acetyl]piperazin-1-yl]-4-methoxybenzoate is CCN(CC(=O)N1CCN(c2cc(OC)c(Cl)cc2C(=O)OC)CC1)/N=C(\CCl)C(F)(F)F.

What is the InChIKey of methyl 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]acetyl]piperazin-1-yl]-4-methoxybenzoate?

The InChIKey is XYUXTKVJTPEVRF-YZSQISJMSA-N. The full InChI is InChI=1S/C20H25Cl2F3N4O4/c1-4-29(26-17(11-21)20(23,24)25)12-18(30)28-7-5-27(6-8-28)15-10-16(32-2)14(22)9-13(15)19(31)33-3/h9-10H,4-8,11-12H2,1-3H3/b26-17+.

What are the key properties of methyl 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]acetyl]piperazin-1-yl]-4-methoxybenzoate?

methyl 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]acetyl]piperazin-1-yl]-4-methoxybenzoate has a molecular weight of 513.34 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-chloro-2-[4-[2-[[(Z)-(3-chloro-1,1,1-trifluoropropan-2-ylidene)amino]-ethylamino]acetyl]piperazin-1-yl]-4-methoxybenzoate is sourced from PubChem (CID 143061939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).