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

C26H27ClF3N3O5 — CID 59756422

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

methyl (2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 59756422) has the molecular formula C26H27ClF3N3O5 and a molecular weight of 553.97 g/mol. Its IUPAC name is methyl (2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylate
• PubChem CID: 59756422
• Molecular Formula: C26H27ClF3N3O5
• Molecular Weight: 553.97 g/mol
• Exact Mass: 553.16
• IUPAC Name: methyl (2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylate
• SMILES: COC(=O)[C@H]1CCCN1C(=O)N1Cc2ccccc2N(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)C[C@H]1C
• InChI: InChI=1S/C26H27ClF3N3O5/c1-16-13-33(23(34)19-10-9-18(12-20(19)27)38-15-26(28,29)30)21-7-4-3-6-17(21)14-32(16)25(36)31-11-5-8-22(31)24(35)37-2/h3-4,6-7,9-10,12,16,22H,5,8,11,13-15H2,1-2H3/t16-,22-/m1/s1
• InChIKey: KNYODQPJVFTKQU-OPAMFIHVSA-N
• XLogP: 4.89
• TPSA: 79.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.97
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl (2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylate (CID 59756422) is methyl (2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylate.

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

The canonical SMILES for methyl (2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1C(=O)N1Cc2ccccc2N(C(=O)c2ccc(OCC(F)(F)F)cc2Cl)C[C@H]1C.

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

The InChIKey is KNYODQPJVFTKQU-OPAMFIHVSA-N. The full InChI is InChI=1S/C26H27ClF3N3O5/c1-16-13-33(23(34)19-10-9-18(12-20(19)27)38-15-26(28,29)30)21-7-4-3-6-17(21)14-32(16)25(36)31-11-5-8-22(31)24(35)37-2/h3-4,6-7,9-10,12,16,22H,5,8,11,13-15H2,1-2H3/t16-,22-/m1/s1.

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

methyl (2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 553.97 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-1-[(3R)-1-[2-chloro-4-(2,2,2-trifluoroethoxy)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59756422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).