[(2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C27H31F3N4O5 — CID 68675221

About [(2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 68675221) has the molecular formula C27H31F3N4O5 and a molecular weight of 548.56 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 68675221
• Molecular Formula: C27H31F3N4O5
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.22
• IUPAC Name: [(2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: COC(=O)[C@@H](Cc1cc(C)c(N)c(C(F)(F)F)c1)OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C27H31F3N4O5/c1-16-13-17(14-20(23(16)31)27(28,29)30)15-22(24(35)38-2)39-26(37)33-10-8-19(9-11-33)34-12-7-18-5-3-4-6-21(18)32-25(34)36/h3-6,13-14,19,22H,7-12,15,31H2,1-2H3,(H,32,36)/t22-/m1/s1
• InChIKey: INVMWYUJZUAHOI-JOCHJYFZSA-N
• XLogP: 4.37
• TPSA: 114.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 68675221) is [(2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is COC(=O)[C@@H](Cc1cc(C)c(N)c(C(F)(F)F)c1)OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.

What is the InChIKey of [(2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is INVMWYUJZUAHOI-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H31F3N4O5/c1-16-13-17(14-20(23(16)31)27(28,29)30)15-22(24(35)38-2)39-26(37)33-10-8-19(9-11-33)34-12-7-18-5-3-4-6-21(18)32-25(34)36/h3-6,13-14,19,22H,7-12,15,31H2,1-2H3,(H,32,36)/t22-/m1/s1.

What are the key properties of [(2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 548.56 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]-1-methoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 68675221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).