N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide

C26H26F6N4O3 — CID 146242559

About N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide

N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 146242559) has the molecular formula C26H26F6N4O3 and a molecular weight of 556.51 g/mol. Its IUPAC name is N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

• Compound Name: N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide
• PubChem CID: 146242559
• Molecular Formula: C26H26F6N4O3
• Molecular Weight: 556.51 g/mol
• Exact Mass: 556.19
• IUPAC Name: N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide
• SMILES: NC(=O)C(CCC(F)(F)F)C(CCCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
• InChI: InChI=1S/C26H26F6N4O3/c27-25(28,29)13-6-10-17(16(21(33)37)12-14-26(30,31)32)23(38)36-22-24(39)34-19-11-5-4-9-18(19)20(35-22)15-7-2-1-3-8-15/h1-5,7-9,11,16-17,22H,6,10,12-14H2,(H2,33,37)(H,34,39)(H,36,38)/t16?,17?,22-/m1/s1
• InChIKey: HTNKWSZYCWHHED-CNXQINBVSA-N
• XLogP: 4.71
• TPSA: 113.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.51
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide?

The IUPAC name of N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide (CID 146242559) is N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide.

What is the SMILES notation for N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide?

The canonical SMILES for N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide is NC(=O)C(CCC(F)(F)F)C(CCCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O.

What is the InChIKey of N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide?

The InChIKey is HTNKWSZYCWHHED-CNXQINBVSA-N. The full InChI is InChI=1S/C26H26F6N4O3/c27-25(28,29)13-6-10-17(16(21(33)37)12-14-26(30,31)32)23(38)36-22-24(39)34-19-11-5-4-9-18(19)20(35-22)15-7-2-1-3-8-15/h1-5,7-9,11,16-17,22H,6,10,12-14H2,(H2,33,37)(H,34,39)(H,36,38)/t16?,17?,22-/m1/s1.

What are the key properties of N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide?

N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 556.51 g/mol, XLogP of 4.71, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(4,4,4-trifluorobutyl)-2-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 146242559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).