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

C43H59ClF3N7O6 — CID 89378920

About [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[(2S)-2-(3-morpholin-4-ylpropoxymethyl)piperidin-1-yl]piperidin-1-yl]-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-[4-[(2S)-2-(3-morpholin-4-ylpropoxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 89378920) has the molecular formula C43H59ClF3N7O6 and a molecular weight of 862.43 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[(2S)-2-(3-morpholin-4-ylpropoxymethyl)piperidin-1-yl]piperidin-1-yl]-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-[4-[(2S)-2-(3-morpholin-4-ylpropoxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 89378920
• Molecular Formula: C43H59ClF3N7O6
• Molecular Weight: 862.43 g/mol
• Exact Mass: 861.42
• IUPAC Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[(2S)-2-(3-morpholin-4-ylpropoxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: Nc1c(Cl)cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCC[C@H]3COCCCN3CCOCC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C43H59ClF3N7O6/c44-36-27-30(26-35(39(36)48)43(45,46)47)28-38(60-42(57)52-18-12-33(13-19-52)54-20-9-31-6-1-2-8-37(31)49-41(54)56)40(55)51-16-10-32(11-17-51)53-15-4-3-7-34(53)29-59-23-5-14-50-21-24-58-25-22-50/h1-2,6,8,26-27,32-34,38H,3-5,7,9-25,28-29,48H2,(H,49,56)/t34-,38+/m0/s1
• InChIKey: SQJBVYFJWNENQU-HCJVMEMPSA-N
• XLogP: 6.13
• TPSA: 133.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.43
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2S)-2-(3-morpholin-4-ylpropoxymethyl)piperidin-1-yl]piperidin-1-yl]-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-[4-[(2S)-2-(3-morpholin-4-ylpropoxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 89378920) is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[(2S)-2-(3-morpholin-4-ylpropoxymethyl)piperidin-1-yl]piperidin-1-yl]-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-[4-[(2S)-2-(3-morpholin-4-ylpropoxymethyl)piperidin-1-yl]piperidin-1-yl]-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-[4-[(2S)-2-(3-morpholin-4-ylpropoxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Nc1c(Cl)cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCC[C@H]3COCCCN3CCOCC3)CC2)cc1C(F)(F)F.

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

The InChIKey is SQJBVYFJWNENQU-HCJVMEMPSA-N. The full InChI is InChI=1S/C43H59ClF3N7O6/c44-36-27-30(26-35(39(36)48)43(45,46)47)28-38(60-42(57)52-18-12-33(13-19-52)54-20-9-31-6-1-2-8-37(31)49-41(54)56)40(55)51-16-10-32(11-17-51)53-15-4-3-7-34(53)29-59-23-5-14-50-21-24-58-25-22-50/h1-2,6,8,26-27,32-34,38H,3-5,7,9-25,28-29,48H2,(H,49,56)/t34-,38+/m0/s1.

What are the key properties of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[(2S)-2-(3-morpholin-4-ylpropoxymethyl)piperidin-1-yl]piperidin-1-yl]-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-[4-[(2S)-2-(3-morpholin-4-ylpropoxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 862.43 g/mol, XLogP of 6.13, 12 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-[(2S)-2-(3-morpholin-4-ylpropoxymethyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 89378920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).