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

C38H50BrClF3N7O6 — CID 25255742

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

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hydrobromide (PubChem CID 25255742) has the molecular formula C38H50BrClF3N7O6 and a molecular weight of 873.21 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hydrobromide.

Molecular Properties

• Compound Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hydrobromide
• PubChem CID: 25255742
• Molecular Formula: C38H50BrClF3N7O6
• Molecular Weight: 873.21 g/mol
• Exact Mass: 871.26
• IUPAC Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hydrobromide
• SMILES: Br.CCOC(=O)CN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C38H49ClF3N7O6.BrH/c1-2-54-33(50)24-45-12-8-27(9-13-45)46-17-19-47(20-18-46)35(51)32(23-25-21-29(38(40,41)42)34(43)30(39)22-25)55-37(53)48-14-10-28(11-15-48)49-16-7-26-5-3-4-6-31(26)44-36(49)52;/h3-6,21-22,27-28,32H,2,7-20,23-24,43H2,1H3,(H,44,52);1H/t32-;/m1./s1
• InChIKey: HPDGWSYSUUDLDG-RYWNGCACSA-N
• XLogP: 5.29
• TPSA: 140.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.21
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hydrobromide?

The IUPAC name of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hydrobromide (CID 25255742) is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hydrobromide.

What is the SMILES notation for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hydrobromide?

The canonical SMILES for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hydrobromide is Br.CCOC(=O)CN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

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

The InChIKey is HPDGWSYSUUDLDG-RYWNGCACSA-N. The full InChI is InChI=1S/C38H49ClF3N7O6.BrH/c1-2-54-33(50)24-45-12-8-27(9-13-45)46-17-19-47(20-18-46)35(51)32(23-25-21-29(38(40,41)42)34(43)30(39)22-25)55-37(53)48-14-10-28(11-15-48)49-16-7-26-5-3-4-6-31(26)44-36(49)52;/h3-6,21-22,27-28,32H,2,7-20,23-24,43H2,1H3,(H,44,52);1H/t32-;/m1./s1.

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

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hydrobromide has a molecular weight of 873.21 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;hydrobromide is sourced from PubChem (CID 25255742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).