1-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrrolidine-3-carboxylic acid

C17H18F3N3O4 — CID 119903928

About 1-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrrolidine-3-carboxylic acid

1-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 119903928) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is 1-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 119903928
• Molecular Formula: C17H18F3N3O4
• Molecular Weight: 385.34 g/mol
• Exact Mass: 385.12
• IUPAC Name: 1-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrrolidine-3-carboxylic acid
• SMILES: O=C1CC(C(F)(F)F)N(C(=O)CN2CCC(C(=O)O)C2)c2ccccc2N1
• InChI: InChI=1S/C17H18F3N3O4/c18-17(19,20)13-7-14(24)21-11-3-1-2-4-12(11)23(13)15(25)9-22-6-5-10(8-22)16(26)27/h1-4,10,13H,5-9H2,(H,21,24)(H,26,27)
• InChIKey: QLCUFBSYPNWIBU-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.34
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrrolidine-3-carboxylic acid (CID 119903928) is 1-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrrolidine-3-carboxylic acid is O=C1CC(C(F)(F)F)N(C(=O)CN2CCC(C(=O)O)C2)c2ccccc2N1.

What is the InChIKey of 1-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrrolidine-3-carboxylic acid?

The InChIKey is QLCUFBSYPNWIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c18-17(19,20)13-7-14(24)21-11-3-1-2-4-12(11)23(13)15(25)9-22-6-5-10(8-22)16(26)27/h1-4,10,13H,5-9H2,(H,21,24)(H,26,27).

What are the key properties of 1-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrrolidine-3-carboxylic acid?

1-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 385.34 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-oxo-2-[2-oxo-4-(trifluoromethyl)-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119903928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).