ethyl (2R)-3-[[(7-chloro-2H-benzotriazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate

C25H22Cl2FN5O4 — CID 72948620

About ethyl (2R)-3-[[(7-chloro-2H-benzotriazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate

ethyl (2R)-3-[[(7-chloro-2H-benzotriazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate (PubChem CID 72948620) has the molecular formula C25H22Cl2FN5O4 and a molecular weight of 546.39 g/mol. Its IUPAC name is ethyl (2R)-3-[[(7-chloro-2H-benzotriazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate.

Molecular Properties

• Compound Name: ethyl (2R)-3-[[(7-chloro-2H-benzotriazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
• PubChem CID: 72948620
• Molecular Formula: C25H22Cl2FN5O4
• Molecular Weight: 546.39 g/mol
• Exact Mass: 545.10
• IUPAC Name: ethyl (2R)-3-[[(7-chloro-2H-benzotriazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
• SMILES: CCOC(=O)[C@H](O)CN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(Cl)c2n[nH]nc2c1
• InChI: InChI=1S/C25H22Cl2FN5O4/c1-2-37-25(36)22(34)13-33(31-24(35)16-9-19(27)23-21(10-16)29-32-30-23)12-14-3-5-15(6-4-14)18-11-17(26)7-8-20(18)28/h3-11,22,34H,2,12-13H2,1H3,(H,31,35)(H,29,30,32)/t22-/m1/s1
• InChIKey: QQTQJNNNYOLAML-JOCHJYFZSA-N
• XLogP: 4.14
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.39
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[[(7-chloro-2H-benzotriazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate?

The IUPAC name of ethyl (2R)-3-[[(7-chloro-2H-benzotriazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate (CID 72948620) is ethyl (2R)-3-[[(7-chloro-2H-benzotriazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate.

What is the SMILES notation for ethyl (2R)-3-[[(7-chloro-2H-benzotriazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate?

The canonical SMILES for ethyl (2R)-3-[[(7-chloro-2H-benzotriazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate is CCOC(=O)[C@H](O)CN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(Cl)c2n[nH]nc2c1.

What is the InChIKey of ethyl (2R)-3-[[(7-chloro-2H-benzotriazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate?

The InChIKey is QQTQJNNNYOLAML-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H22Cl2FN5O4/c1-2-37-25(36)22(34)13-33(31-24(35)16-9-19(27)23-21(10-16)29-32-30-23)12-14-3-5-15(6-4-14)18-11-17(26)7-8-20(18)28/h3-11,22,34H,2,12-13H2,1H3,(H,31,35)(H,29,30,32)/t22-/m1/s1.

What are the key properties of ethyl (2R)-3-[[(7-chloro-2H-benzotriazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate?

ethyl (2R)-3-[[(7-chloro-2H-benzotriazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate has a molecular weight of 546.39 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-3-[[(7-chloro-2H-benzotriazole-5-carbonyl)amino]-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate is sourced from PubChem (CID 72948620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).