(2S)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylic acid

C25H25ClF3N3O5 — CID 59756223

About (2S)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 59756223) has the molecular formula C25H25ClF3N3O5 and a molecular weight of 539.94 g/mol. Its IUPAC name is (2S)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 59756223
• Molecular Formula: C25H25ClF3N3O5
• Molecular Weight: 539.94 g/mol
• Exact Mass: 539.14
• IUPAC Name: (2S)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: C[C@@H]1CN(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)c2ccccc2CN1C(=O)N1CCC[C@H]1C(=O)O
• InChI: InChI=1S/C25H25ClF3N3O5/c1-15-12-32(22(33)18-9-8-17(11-19(18)26)37-14-25(27,28)29)20-6-3-2-5-16(20)13-31(15)24(36)30-10-4-7-21(30)23(34)35/h2-3,5-6,8-9,11,15,21H,4,7,10,12-14H2,1H3,(H,34,35)/t15-,21+/m1/s1
• InChIKey: GHUINHSLRJOCNU-VFNWGFHPSA-N
• XLogP: 4.80
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.94
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylic acid (CID 59756223) is (2S)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylic acid is C[C@@H]1CN(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)c2ccccc2CN1C(=O)N1CCC[C@H]1C(=O)O.

What is the InChIKey of (2S)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is GHUINHSLRJOCNU-VFNWGFHPSA-N. The full InChI is InChI=1S/C25H25ClF3N3O5/c1-15-12-32(22(33)18-9-8-17(11-19(18)26)37-14-25(27,28)29)20-6-3-2-5-16(20)13-31(15)24(36)30-10-4-7-21(30)23(34)35/h2-3,5-6,8-9,11,15,21H,4,7,10,12-14H2,1H3,(H,34,35)/t15-,21+/m1/s1.

What are the key properties of (2S)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 539.94 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59756223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).