tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(3-fluorophenyl)propanoate

C25H25Cl3FN5O4 — CID 162758060

About tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(3-fluorophenyl)propanoate

tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(3-fluorophenyl)propanoate (PubChem CID 162758060) has the molecular formula C25H25Cl3FN5O4 and a molecular weight of 584.86 g/mol. Its IUPAC name is tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(3-fluorophenyl)propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(3-fluorophenyl)propanoate
• PubChem CID: 162758060
• Molecular Formula: C25H25Cl3FN5O4
• Molecular Weight: 584.86 g/mol
• Exact Mass: 583.10
• IUPAC Name: tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(3-fluorophenyl)propanoate
• SMILES: CC(C)(C)OC(=O)C(Cc1cccc(F)c1)N(CC(=O)Nc1cc(Cl)ccc1-n1cc(Cl)nn1)C(=O)CCl
• InChI: InChI=1S/C25H25Cl3FN5O4/c1-25(2,3)38-24(37)20(10-15-5-4-6-17(29)9-15)33(23(36)12-26)14-22(35)30-18-11-16(27)7-8-19(18)34-13-21(28)31-32-34/h4-9,11,13,20H,10,12,14H2,1-3H3,(H,30,35)
• InChIKey: WLJWLRDARNGWHZ-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.86
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(3-fluorophenyl)propanoate?

The IUPAC name of tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(3-fluorophenyl)propanoate (CID 162758060) is tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(3-fluorophenyl)propanoate.

What is the SMILES notation for tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(3-fluorophenyl)propanoate?

The canonical SMILES for tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(3-fluorophenyl)propanoate is CC(C)(C)OC(=O)C(Cc1cccc(F)c1)N(CC(=O)Nc1cc(Cl)ccc1-n1cc(Cl)nn1)C(=O)CCl.

What is the InChIKey of tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(3-fluorophenyl)propanoate?

The InChIKey is WLJWLRDARNGWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl3FN5O4/c1-25(2,3)38-24(37)20(10-15-5-4-6-17(29)9-15)33(23(36)12-26)14-22(35)30-18-11-16(27)7-8-19(18)34-13-21(28)31-32-34/h4-9,11,13,20H,10,12,14H2,1-3H3,(H,30,35).

What are the key properties of tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(3-fluorophenyl)propanoate?

tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(3-fluorophenyl)propanoate has a molecular weight of 584.86 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2-chloroacetyl)-[2-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-2-oxoethyl]amino]-3-(3-fluorophenyl)propanoate is sourced from PubChem (CID 162758060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).