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

C26H25F7N4O3 — CID 118306176

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

(2R,3S)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 118306176) has the molecular formula C26H25F7N4O3 and a molecular weight of 574.50 g/mol. Its IUPAC name is (2R,3S)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

• Compound Name: (2R,3S)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-(3,3,3-trifluoropropyl)butanediamide
• PubChem CID: 118306176
• Molecular Formula: C26H25F7N4O3
• Molecular Weight: 574.50 g/mol
• Exact Mass: 574.18
• IUPAC Name: (2R,3S)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-(3,3,3-trifluoropropyl)butanediamide
• SMILES: C[C@@H](C[C@H](C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O)C(CCC(F)(F)F)C(N)=O)C(F)(F)F
• InChI: InChI=1S/C26H25F7N4O3/c1-13(26(31,32)33)12-17(15(21(34)38)10-11-25(28,29)30)23(39)37-22-24(40)36-20-16(8-5-9-18(20)27)19(35-22)14-6-3-2-4-7-14/h2-9,13,15,17,22H,10-12H2,1H3,(H2,34,38)(H,36,40)(H,37,39)/t13-,15?,17-,22+/m0/s1
• InChIKey: CVHHEHPCLKTDLG-VIADAYIHSA-N
• XLogP: 4.71
• TPSA: 113.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.50
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R,3S)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-(3,3,3-trifluoropropyl)butanediamide (CID 118306176) is (2R,3S)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-(3,3,3-trifluoropropyl)butanediamide.

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

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

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

The InChIKey is CVHHEHPCLKTDLG-VIADAYIHSA-N. The full InChI is InChI=1S/C26H25F7N4O3/c1-13(26(31,32)33)12-17(15(21(34)38)10-11-25(28,29)30)23(39)37-22-24(40)36-20-16(8-5-9-18(20)27)19(35-22)14-6-3-2-4-7-14/h2-9,13,15,17,22H,10-12H2,1H3,(H2,34,38)(H,36,40)(H,37,39)/t13-,15?,17-,22+/m0/s1.

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

(2R,3S)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 574.50 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-[(2S)-3,3,3-trifluoro-2-methylpropyl]-2-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 118306176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).