tert-butyl 2-[chloro-[4-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-4-oxobutanoyl]amino]-3-(2,4-difluorophenyl)propanoate

C25H24Cl3F2N5O4 — CID 170342449

About tert-butyl 2-[chloro-[4-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-4-oxobutanoyl]amino]-3-(2,4-difluorophenyl)propanoate

tert-butyl 2-[chloro-[4-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-4-oxobutanoyl]amino]-3-(2,4-difluorophenyl)propanoate (PubChem CID 170342449) has the molecular formula C25H24Cl3F2N5O4 and a molecular weight of 602.85 g/mol. Its IUPAC name is tert-butyl 2-[chloro-[4-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-4-oxobutanoyl]amino]-3-(2,4-difluorophenyl)propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[chloro-[4-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-4-oxobutanoyl]amino]-3-(2,4-difluorophenyl)propanoate
• PubChem CID: 170342449
• Molecular Formula: C25H24Cl3F2N5O4
• Molecular Weight: 602.85 g/mol
• Exact Mass: 601.09
• IUPAC Name: tert-butyl 2-[chloro-[4-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-4-oxobutanoyl]amino]-3-(2,4-difluorophenyl)propanoate
• SMILES: CC(C)(C)OC(=O)C(Cc1ccc(F)cc1F)N(Cl)C(=O)CCC(=O)Nc1cc(Cl)ccc1-n1cc(Cl)nn1
• InChI: InChI=1S/C25H24Cl3F2N5O4/c1-25(2,3)39-24(38)20(10-14-4-6-16(29)12-17(14)30)35(28)23(37)9-8-22(36)31-18-11-15(26)5-7-19(18)34-13-21(27)32-33-34/h4-7,11-13,20H,8-10H2,1-3H3,(H,31,36)
• InChIKey: RCWMRTVZJMILCT-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.85
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[chloro-[4-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-4-oxobutanoyl]amino]-3-(2,4-difluorophenyl)propanoate (CID 170342449) is tert-butyl 2-[chloro-[4-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-4-oxobutanoyl]amino]-3-(2,4-difluorophenyl)propanoate.

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

The canonical SMILES for tert-butyl 2-[chloro-[4-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-4-oxobutanoyl]amino]-3-(2,4-difluorophenyl)propanoate is CC(C)(C)OC(=O)C(Cc1ccc(F)cc1F)N(Cl)C(=O)CCC(=O)Nc1cc(Cl)ccc1-n1cc(Cl)nn1.

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

The InChIKey is RCWMRTVZJMILCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl3F2N5O4/c1-25(2,3)39-24(38)20(10-14-4-6-16(29)12-17(14)30)35(28)23(37)9-8-22(36)31-18-11-15(26)5-7-19(18)34-13-21(27)32-33-34/h4-7,11-13,20H,8-10H2,1-3H3,(H,31,36).

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

tert-butyl 2-[chloro-[4-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-4-oxobutanoyl]amino]-3-(2,4-difluorophenyl)propanoate has a molecular weight of 602.85 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[chloro-[4-[5-chloro-2-(4-chlorotriazol-1-yl)anilino]-4-oxobutanoyl]amino]-3-(2,4-difluorophenyl)propanoate is sourced from PubChem (CID 170342449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).