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

C28H24F4N4O3 — CID 140687713

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

N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 140687713) has the molecular formula C28H24F4N4O3 and a molecular weight of 540.52 g/mol. Its IUPAC name is N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

• Compound Name: N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
• PubChem CID: 140687713
• Molecular Formula: C28H24F4N4O3
• Molecular Weight: 540.52 g/mol
• Exact Mass: 540.18
• IUPAC Name: N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
• SMILES: NC(=O)C(c1ccccc1)C(CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O
• InChI: InChI=1S/C28H24F4N4O3/c29-20-13-7-12-19-22(17-10-5-2-6-11-17)34-25(27(39)35-23(19)20)36-26(38)18(14-15-28(30,31)32)21(24(33)37)16-8-3-1-4-9-16/h1-13,18,21,25H,14-15H2,(H2,33,37)(H,35,39)(H,36,38)/t18?,21?,25-/m1/s1
• InChIKey: VKRNOMXAADPIOT-JBWFSBJDSA-N
• XLogP: 4.29
• TPSA: 113.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.52
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide (CID 140687713) is N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide.

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

The canonical SMILES for N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide is NC(=O)C(c1ccccc1)C(CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O.

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

The InChIKey is VKRNOMXAADPIOT-JBWFSBJDSA-N. The full InChI is InChI=1S/C28H24F4N4O3/c29-20-13-7-12-19-22(17-10-5-2-6-11-17)34-25(27(39)35-23(19)20)36-26(38)18(14-15-28(30,31)32)21(24(33)37)16-8-3-1-4-9-16/h1-13,18,21,25H,14-15H2,(H2,33,37)(H,35,39)(H,36,38)/t18?,21?,25-/m1/s1.

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

N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 540.52 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 140687713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).