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

C27H30ClF3N4O5 — CID 69195689

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

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-ethoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 69195689) has the molecular formula C27H30ClF3N4O5 and a molecular weight of 583.01 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-ethoxy-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-chloro-5-(trifluoromethyl)phenyl]-1-ethoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 69195689
• Molecular Formula: C27H30ClF3N4O5
• Molecular Weight: 583.01 g/mol
• Exact Mass: 582.19
• IUPAC Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-ethoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CCOC(=O)[C@@H](Cc1cc(Cl)c(N)c(C(F)(F)F)c1)OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C27H30ClF3N4O5/c1-2-39-24(36)22(15-16-13-19(27(29,30)31)23(32)20(28)14-16)40-26(38)34-10-8-18(9-11-34)35-12-7-17-5-3-4-6-21(17)33-25(35)37/h3-6,13-14,18,22H,2,7-12,15,32H2,1H3,(H,33,37)/t22-/m1/s1
• InChIKey: MDMXHFISKWXICY-JOCHJYFZSA-N
• XLogP: 5.11
• TPSA: 114.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.01
LogP ≤ 5	5.11
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-chloro-5-(trifluoromethyl)phenyl]-1-ethoxy-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-chloro-5-(trifluoromethyl)phenyl]-1-ethoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 69195689) is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-ethoxy-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-chloro-5-(trifluoromethyl)phenyl]-1-ethoxy-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-chloro-5-(trifluoromethyl)phenyl]-1-ethoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CCOC(=O)[C@@H](Cc1cc(Cl)c(N)c(C(F)(F)F)c1)OC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1.

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

The InChIKey is MDMXHFISKWXICY-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30ClF3N4O5/c1-2-39-24(36)22(15-16-13-19(27(29,30)31)23(32)20(28)14-16)40-26(38)34-10-8-18(9-11-34)35-12-7-17-5-3-4-6-21(17)33-25(35)37/h3-6,13-14,18,22H,2,7-12,15,32H2,1H3,(H,33,37)/t22-/m1/s1.

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

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-ethoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 583.01 g/mol, XLogP of 5.11, 6 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-chloro-5-(trifluoromethyl)phenyl]-1-ethoxy-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 69195689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).