ethyl (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-prop-2-enoxy-1,2-dihydrotriazole-5-carbonyl)amino]pentanoate

C25H28ClFN4O5 — CID 129016962

About ethyl (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-prop-2-enoxy-1,2-dihydrotriazole-5-carbonyl)amino]pentanoate

ethyl (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-prop-2-enoxy-1,2-dihydrotriazole-5-carbonyl)amino]pentanoate (PubChem CID 129016962) has the molecular formula C25H28ClFN4O5 and a molecular weight of 518.97 g/mol. Its IUPAC name is ethyl (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-prop-2-enoxy-1,2-dihydrotriazole-5-carbonyl)amino]pentanoate.

Molecular Properties

• Compound Name: ethyl (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-prop-2-enoxy-1,2-dihydrotriazole-5-carbonyl)amino]pentanoate
• PubChem CID: 129016962
• Molecular Formula: C25H28ClFN4O5
• Molecular Weight: 518.97 g/mol
• Exact Mass: 518.17
• IUPAC Name: ethyl (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-prop-2-enoxy-1,2-dihydrotriazole-5-carbonyl)amino]pentanoate
• SMILES: C=CCON1C=C(C(=O)N[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](O)C(=O)OCC)NN1
• InChI: InChI=1S/C25H28ClFN4O5/c1-3-11-36-31-15-22(29-30-31)24(33)28-19(14-23(32)25(34)35-4-2)12-16-5-7-17(8-6-16)20-13-18(26)9-10-21(20)27/h3,5-10,13,15,19,23,29-30,32H,1,4,11-12,14H2,2H3,(H,28,33)/t19-,23-/m1/s1
• InChIKey: DQCSPHBEKYDWPC-AUSIDOKSSA-N
• XLogP: 2.77
• TPSA: 112.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.97
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-prop-2-enoxy-1,2-dihydrotriazole-5-carbonyl)amino]pentanoate?

The IUPAC name of ethyl (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-prop-2-enoxy-1,2-dihydrotriazole-5-carbonyl)amino]pentanoate (CID 129016962) is ethyl (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-prop-2-enoxy-1,2-dihydrotriazole-5-carbonyl)amino]pentanoate.

What is the SMILES notation for ethyl (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-prop-2-enoxy-1,2-dihydrotriazole-5-carbonyl)amino]pentanoate?

The canonical SMILES for ethyl (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-prop-2-enoxy-1,2-dihydrotriazole-5-carbonyl)amino]pentanoate is C=CCON1C=C(C(=O)N[C@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](O)C(=O)OCC)NN1.

What is the InChIKey of ethyl (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-prop-2-enoxy-1,2-dihydrotriazole-5-carbonyl)amino]pentanoate?

The InChIKey is DQCSPHBEKYDWPC-AUSIDOKSSA-N. The full InChI is InChI=1S/C25H28ClFN4O5/c1-3-11-36-31-15-22(29-30-31)24(33)28-19(14-23(32)25(34)35-4-2)12-16-5-7-17(8-6-16)20-13-18(26)9-10-21(20)27/h3,5-10,13,15,19,23,29-30,32H,1,4,11-12,14H2,2H3,(H,28,33)/t19-,23-/m1/s1.

What are the key properties of ethyl (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-prop-2-enoxy-1,2-dihydrotriazole-5-carbonyl)amino]pentanoate?

ethyl (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-prop-2-enoxy-1,2-dihydrotriazole-5-carbonyl)amino]pentanoate has a molecular weight of 518.97 g/mol, XLogP of 2.77, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxy-4-[(3-prop-2-enoxy-1,2-dihydrotriazole-5-carbonyl)amino]pentanoate is sourced from PubChem (CID 129016962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).