ethyl 3-[[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-(3,3,3-trifluoropropyl)amino]propanoate

C24H25ClF3N3O5 — CID 70310644

About ethyl 3-[[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-(3,3,3-trifluoropropyl)amino]propanoate

ethyl 3-[[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-(3,3,3-trifluoropropyl)amino]propanoate (PubChem CID 70310644) has the molecular formula C24H25ClF3N3O5 and a molecular weight of 527.93 g/mol. Its IUPAC name is ethyl 3-[[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-(3,3,3-trifluoropropyl)amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-(3,3,3-trifluoropropyl)amino]propanoate
• PubChem CID: 70310644
• Molecular Formula: C24H25ClF3N3O5
• Molecular Weight: 527.93 g/mol
• Exact Mass: 527.14
• IUPAC Name: ethyl 3-[[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-(3,3,3-trifluoropropyl)amino]propanoate
• SMILES: CCOC(=O)CCN(CCC(F)(F)F)C(=O)c1cc(OC)c2oc(NCc3cccc(Cl)c3)nc2c1
• InChI: InChI=1S/C24H25ClF3N3O5/c1-3-35-20(32)7-9-31(10-8-24(26,27)28)22(33)16-12-18-21(19(13-16)34-2)36-23(30-18)29-14-15-5-4-6-17(25)11-15/h4-6,11-13H,3,7-10,14H2,1-2H3,(H,29,30)
• InChIKey: SIIACZOFSBLXCI-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 93.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.93
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-(3,3,3-trifluoropropyl)amino]propanoate?

The IUPAC name of ethyl 3-[[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-(3,3,3-trifluoropropyl)amino]propanoate (CID 70310644) is ethyl 3-[[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-(3,3,3-trifluoropropyl)amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-(3,3,3-trifluoropropyl)amino]propanoate?

The canonical SMILES for ethyl 3-[[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-(3,3,3-trifluoropropyl)amino]propanoate is CCOC(=O)CCN(CCC(F)(F)F)C(=O)c1cc(OC)c2oc(NCc3cccc(Cl)c3)nc2c1.

What is the InChIKey of ethyl 3-[[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-(3,3,3-trifluoropropyl)amino]propanoate?

The InChIKey is SIIACZOFSBLXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N3O5/c1-3-35-20(32)7-9-31(10-8-24(26,27)28)22(33)16-12-18-21(19(13-16)34-2)36-23(30-18)29-14-15-5-4-6-17(25)11-15/h4-6,11-13H,3,7-10,14H2,1-2H3,(H,29,30).

What are the key properties of ethyl 3-[[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-(3,3,3-trifluoropropyl)amino]propanoate?

ethyl 3-[[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-(3,3,3-trifluoropropyl)amino]propanoate has a molecular weight of 527.93 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-(3,3,3-trifluoropropyl)amino]propanoate is sourced from PubChem (CID 70310644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).