N'-[5-(4-chlorophenyl)-9-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide

C₂₆H₂₈ClF₃N₄O₄ — CID 123648842

About N'-[5-(4-chlorophenyl)-9-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide

N'-[5-(4-chlorophenyl)-9-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 123648842) has the molecular formula C₂₆H₂₈ClF₃N₄O₄ and a molecular weight of 552.98 g/mol. Its IUPAC name is N'-[5-(4-chlorophenyl)-9-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

• Compound Name: N'-[5-(4-chlorophenyl)-9-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide
• PubChem CID: 123648842
• Molecular Formula: C₂₆H₂₈ClF₃N₄O₄
• Molecular Weight: 552.98 g/mol
• Exact Mass: 552.18
• IUPAC Name: N'-[5-(4-chlorophenyl)-9-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide
• SMILES: CCCC(C(N)=O)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccc(Cl)cc2)c2cccc(OC)c2NC1=O
• InChI: InChI=1S/C26H28ClF3N4O4/c1-3-5-16(22(31)35)17(12-13-26(28,29)30)24(36)34-23-25(37)33-21-18(6-4-7-19(21)38-2)20(32-23)14-8-10-15(27)11-9-14/h4,6-11,16-17,23H,3,5,12-13H2,1-2H3,(H2,31,35)(H,33,37)(H,34,36)
• InChIKey: ICDVJHAZDVZJQV-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 122.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.98
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N'-[5-(4-chlorophenyl)-9-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide?

The IUPAC name of N'-[5-(4-chlorophenyl)-9-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide (CID 123648842) is N'-[5-(4-chlorophenyl)-9-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide.

What is the SMILES notation for N'-[5-(4-chlorophenyl)-9-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide?

The canonical SMILES for N'-[5-(4-chlorophenyl)-9-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide is CCCC(C(N)=O)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccc(Cl)cc2)c2cccc(OC)c2NC1=O.

What is the InChIKey of N'-[5-(4-chlorophenyl)-9-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide?

The InChIKey is ICDVJHAZDVZJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N4O4/c1-3-5-16(22(31)35)17(12-13-26(28,29)30)24(36)34-23-25(37)33-21-18(6-4-7-19(21)38-2)20(32-23)14-8-10-15(27)11-9-14/h4,6-11,16-17,23H,3,5,12-13H2,1-2H3,(H2,31,35)(H,33,37)(H,34,36).

What are the key properties of N'-[5-(4-chlorophenyl)-9-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide?

N'-[5-(4-chlorophenyl)-9-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 552.98 g/mol, XLogP of 4.44, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-(4-chlorophenyl)-9-methoxy-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-propyl-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 123648842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123648842 — identifiers, structure, computed properties (public domain)

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