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

C22H19Cl2F3N4O3 — CID 144592844

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

N-[9-chloro-5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 144592844) has the molecular formula C22H19Cl2F3N4O3 and a molecular weight of 515.32 g/mol. Its IUPAC name is N-[9-chloro-5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

• Compound Name: N-[9-chloro-5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
• PubChem CID: 144592844
• Molecular Formula: C22H19Cl2F3N4O3
• Molecular Weight: 515.32 g/mol
• Exact Mass: 514.08
• IUPAC Name: N-[9-chloro-5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
• SMILES: NC(=O)CC(CCC(F)(F)F)C(=O)NC1N=C(c2cccc(Cl)c2)c2cccc(Cl)c2NC1=O
• InChI: InChI=1S/C22H19Cl2F3N4O3/c23-13-4-1-3-11(9-13)17-14-5-2-6-15(24)18(14)30-21(34)19(29-17)31-20(33)12(10-16(28)32)7-8-22(25,26)27/h1-6,9,12,19H,7-8,10H2,(H2,28,32)(H,30,34)(H,31,33)
• InChIKey: CSLVJCCIIZZKOJ-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 113.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.32
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[9-chloro-5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide (CID 144592844) is N-[9-chloro-5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide.

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

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

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

The InChIKey is CSLVJCCIIZZKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N4O3/c23-13-4-1-3-11(9-13)17-14-5-2-6-15(24)18(14)30-21(34)19(29-17)31-20(33)12(10-16(28)32)7-8-22(25,26)27/h1-6,9,12,19H,7-8,10H2,(H2,28,32)(H,30,34)(H,31,33).

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

N-[9-chloro-5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 515.32 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-chloro-5-(3-chlorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 144592844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).