2-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide

C28H24F4N4O3 — CID 174401768

About 2-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide

2-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide (PubChem CID 174401768) has the molecular formula C28H24F4N4O3 and a molecular weight of 540.52 g/mol. Its IUPAC name is 2-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide.

Molecular Properties

• Compound Name: 2-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
• PubChem CID: 174401768
• Molecular Formula: C28H24F4N4O3
• Molecular Weight: 540.52 g/mol
• Exact Mass: 540.18
• IUPAC Name: 2-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide
• SMILES: CC(NC(=O)Cc1cccc(C(F)(F)F)c1F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
• InChI: InChI=1S/C28H24F4N4O3/c1-16(33-22(37)15-18-11-8-13-20(23(18)29)28(30,31)32)26(38)35-25-27(39)36(2)21-14-7-6-12-19(21)24(34-25)17-9-4-3-5-10-17/h3-14,16,25H,15H2,1-2H3,(H,33,37)(H,35,38)/t16?,25-/m1/s1
• InChIKey: YQNZNYCJJHQGSJ-ZRSRXRGLSA-N
• XLogP: 3.85
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.52
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?

The IUPAC name of 2-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide (CID 174401768) is 2-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide.

What is the SMILES notation for 2-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?

The canonical SMILES for 2-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide is CC(NC(=O)Cc1cccc(C(F)(F)F)c1F)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O.

What is the InChIKey of 2-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?

The InChIKey is YQNZNYCJJHQGSJ-ZRSRXRGLSA-N. The full InChI is InChI=1S/C28H24F4N4O3/c1-16(33-22(37)15-18-11-8-13-20(23(18)29)28(30,31)32)26(38)35-25-27(39)36(2)21-14-7-6-12-19(21)24(34-25)17-9-4-3-5-10-17/h3-14,16,25H,15H2,1-2H3,(H,33,37)(H,35,38)/t16?,25-/m1/s1.

What are the key properties of 2-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide?

2-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide has a molecular weight of 540.52 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]propanamide is sourced from PubChem (CID 174401768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).