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

C28H31ClF6N4O3 — CID 144592815

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

N-[9-chloro-5-(3,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluorobutane (PubChem CID 144592815) has the molecular formula C28H31ClF6N4O3 and a molecular weight of 621.02 g/mol. Its IUPAC name is N-[9-chloro-5-(3,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluorobutane.

Molecular Properties

• Compound Name: N-[9-chloro-5-(3,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluorobutane
• PubChem CID: 144592815
• Molecular Formula: C28H31ClF6N4O3
• Molecular Weight: 621.02 g/mol
• Exact Mass: 620.20
• IUPAC Name: N-[9-chloro-5-(3,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluorobutane
• SMILES: CCCC(F)(F)F.Cc1ccc(C2=NC(NC(=O)C(CCC(F)(F)F)CC(N)=O)C(=O)Nc3c(Cl)cccc32)cc1C
• InChI: InChI=1S/C24H24ClF3N4O3.C4H7F3/c1-12-6-7-14(10-13(12)2)19-16-4-3-5-17(25)20(16)31-23(35)21(30-19)32-22(34)15(11-18(29)33)8-9-24(26,27)28;1-2-3-4(5,6)7/h3-7,10,15,21H,8-9,11H2,1-2H3,(H2,29,33)(H,31,35)(H,32,34);2-3H2,1H3
• InChIKey: JYZVUBSMXDQNGN-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 113.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.02
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[9-chloro-5-(3,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluorobutane (CID 144592815) is N-[9-chloro-5-(3,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluorobutane.

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

The canonical SMILES for N-[9-chloro-5-(3,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluorobutane is CCCC(F)(F)F.Cc1ccc(C2=NC(NC(=O)C(CCC(F)(F)F)CC(N)=O)C(=O)Nc3c(Cl)cccc32)cc1C.

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

The InChIKey is JYZVUBSMXDQNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N4O3.C4H7F3/c1-12-6-7-14(10-13(12)2)19-16-4-3-5-17(25)20(16)31-23(35)21(30-19)32-22(34)15(11-18(29)33)8-9-24(26,27)28;1-2-3-4(5,6)7/h3-7,10,15,21H,8-9,11H2,1-2H3,(H2,29,33)(H,31,35)(H,32,34);2-3H2,1H3.

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

N-[9-chloro-5-(3,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluorobutane has a molecular weight of 621.02 g/mol, XLogP of 6.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-chloro-5-(3,4-dimethylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide;1,1,1-trifluorobutane is sourced from PubChem (CID 144592815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).