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

C26H27F3N4O4 — CID 144592731

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

N-[9-cyclopropyloxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 144592731) has the molecular formula C26H27F3N4O4 and a molecular weight of 516.52 g/mol. Its IUPAC name is N-[9-cyclopropyloxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

• Compound Name: N-[9-cyclopropyloxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
• PubChem CID: 144592731
• Molecular Formula: C26H27F3N4O4
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.20
• IUPAC Name: N-[9-cyclopropyloxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
• SMILES: Cc1cccc(C2=NC(NC(=O)C(CCC(F)(F)F)CC(N)=O)C(=O)Nc3c(OC4CC4)cccc32)c1
• InChI: InChI=1S/C26H27F3N4O4/c1-14-4-2-5-15(12-14)21-18-6-3-7-19(37-17-8-9-17)22(18)32-25(36)23(31-21)33-24(35)16(13-20(30)34)10-11-26(27,28)29/h2-7,12,16-17,23H,8-11,13H2,1H3,(H2,30,34)(H,32,36)(H,33,35)
• InChIKey: HRBYSMYYQOKLSQ-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 122.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[9-cyclopropyloxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide (CID 144592731) is N-[9-cyclopropyloxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide.

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

The canonical SMILES for N-[9-cyclopropyloxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide is Cc1cccc(C2=NC(NC(=O)C(CCC(F)(F)F)CC(N)=O)C(=O)Nc3c(OC4CC4)cccc32)c1.

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

The InChIKey is HRBYSMYYQOKLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O4/c1-14-4-2-5-15(12-14)21-18-6-3-7-19(37-17-8-9-17)22(18)32-25(36)23(31-21)33-24(35)16(13-20(30)34)10-11-26(27,28)29/h2-7,12,16-17,23H,8-11,13H2,1H3,(H2,30,34)(H,32,36)(H,33,35).

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

N-[9-cyclopropyloxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 516.52 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-cyclopropyloxy-5-(3-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 144592731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).