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

C26H25ClF6N4O3 — CID 140636635

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

N'-[(3S)-9-chloro-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide (PubChem CID 140636635) has the molecular formula C26H25ClF6N4O3 and a molecular weight of 590.95 g/mol. Its IUPAC name is N'-[(3S)-9-chloro-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

• Compound Name: N'-[(3S)-9-chloro-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
• PubChem CID: 140636635
• Molecular Formula: C26H25ClF6N4O3
• Molecular Weight: 590.95 g/mol
• Exact Mass: 590.15
• IUPAC Name: N'-[(3S)-9-chloro-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide
• SMILES: Cc1ccccc1C1=N[C@H](NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(N)=O)C(=O)Nc2c(Cl)cccc21
• InChI: InChI=1S/C26H25ClF6N4O3/c1-13-5-2-3-6-14(13)19-17-7-4-8-18(27)20(17)36-24(40)22(35-19)37-23(39)16(10-12-26(31,32)33)15(21(34)38)9-11-25(28,29)30/h2-8,15-16,22H,9-12H2,1H3,(H2,34,38)(H,36,40)(H,37,39)/t15?,16?,22-/m1/s1
• InChIKey: RCLWNQQLQHLLBS-WTOQYCPUSA-N
• XLogP: 5.28
• TPSA: 113.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.95
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N'-[(3S)-9-chloro-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide (CID 140636635) is N'-[(3S)-9-chloro-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide.

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

The canonical SMILES for N'-[(3S)-9-chloro-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide is Cc1ccccc1C1=N[C@H](NC(=O)C(CCC(F)(F)F)C(CCC(F)(F)F)C(N)=O)C(=O)Nc2c(Cl)cccc21.

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

The InChIKey is RCLWNQQLQHLLBS-WTOQYCPUSA-N. The full InChI is InChI=1S/C26H25ClF6N4O3/c1-13-5-2-3-6-14(13)19-17-7-4-8-18(27)20(17)36-24(40)22(35-19)37-23(39)16(10-12-26(31,32)33)15(21(34)38)9-11-25(28,29)30/h2-8,15-16,22H,9-12H2,1H3,(H2,34,38)(H,36,40)(H,37,39)/t15?,16?,22-/m1/s1.

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

N'-[(3S)-9-chloro-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 590.95 g/mol, XLogP of 5.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(3S)-9-chloro-5-(2-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2,3-bis(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 140636635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).