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

C26H25ClF4N4O3 — CID 123654329

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

N'-[5-(3-chlorophenyl)-9-fluoro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 123654329) has the molecular formula C26H25ClF4N4O3 and a molecular weight of 552.96 g/mol. Its IUPAC name is N'-[5-(3-chlorophenyl)-9-fluoro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

• Compound Name: N'-[5-(3-chlorophenyl)-9-fluoro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-(3,3,3-trifluoropropyl)butanediamide
• PubChem CID: 123654329
• Molecular Formula: C26H25ClF4N4O3
• Molecular Weight: 552.96 g/mol
• Exact Mass: 552.16
• IUPAC Name: N'-[5-(3-chlorophenyl)-9-fluoro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-(3,3,3-trifluoropropyl)butanediamide
• SMILES: NC(=O)C(CC1CC1)C(CCC(F)(F)F)C(=O)NC1N=C(c2cccc(Cl)c2)c2cccc(F)c2NC1=O
• InChI: InChI=1S/C26H25ClF4N4O3/c27-15-4-1-3-14(12-15)20-17-5-2-6-19(28)21(17)34-25(38)23(33-20)35-24(37)16(9-10-26(29,30)31)18(22(32)36)11-13-7-8-13/h1-6,12-13,16,18,23H,7-11H2,(H2,32,36)(H,34,38)(H,35,37)
• InChIKey: GBQXYMSCSRDELG-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 113.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.96
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N'-[5-(3-chlorophenyl)-9-fluoro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-(3,3,3-trifluoropropyl)butanediamide (CID 123654329) is N'-[5-(3-chlorophenyl)-9-fluoro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-(3,3,3-trifluoropropyl)butanediamide.

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

The canonical SMILES for N'-[5-(3-chlorophenyl)-9-fluoro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-(3,3,3-trifluoropropyl)butanediamide is NC(=O)C(CC1CC1)C(CCC(F)(F)F)C(=O)NC1N=C(c2cccc(Cl)c2)c2cccc(F)c2NC1=O.

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

The InChIKey is GBQXYMSCSRDELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF4N4O3/c27-15-4-1-3-14(12-15)20-17-5-2-6-19(28)21(17)34-25(38)23(33-20)35-24(37)16(9-10-26(29,30)31)18(22(32)36)11-13-7-8-13/h1-6,12-13,16,18,23H,7-11H2,(H2,32,36)(H,34,38)(H,35,37).

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

N'-[5-(3-chlorophenyl)-9-fluoro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 552.96 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[5-(3-chlorophenyl)-9-fluoro-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(cyclopropylmethyl)-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 123654329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).