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

C41H58ClF3N8O5 — CID 143410688

About [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[3-[3-(dimethylamino)propoxymethyl]-4-(1-methylpiperidin-4-yl)piperazin-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-[3-[3-(dimethylamino)propoxymethyl]-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 143410688) has the molecular formula C41H58ClF3N8O5 and a molecular weight of 835.41 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[3-[3-(dimethylamino)propoxymethyl]-4-(1-methylpiperidin-4-yl)piperazin-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-[3-[3-(dimethylamino)propoxymethyl]-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 143410688
• Molecular Formula: C41H58ClF3N8O5
• Molecular Weight: 835.41 g/mol
• Exact Mass: 834.42
• IUPAC Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[3-[3-(dimethylamino)propoxymethyl]-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CN(C)CCCOCC1CN(C(=O)[C@@H](Cc2cc(Cl)c(N)c(C(F)(F)F)c2)OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)CCN1C1CCN(C)CC1
• InChI: InChI=1S/C41H58ClF3N8O5/c1-48(2)14-6-22-57-27-32-26-51(20-21-52(32)30-10-15-49(3)16-11-30)38(54)36(25-28-23-33(41(43,44)45)37(46)34(42)24-28)58-40(56)50-17-12-31(13-18-50)53-19-9-29-7-4-5-8-35(29)47-39(53)55/h4-5,7-8,23-24,30-32,36H,6,9-22,25-27,46H2,1-3H3,(H,47,55)/t32?,36-/m1/s1
• InChIKey: RPAUTSLFGLMICK-HDVWAADTSA-N
• XLogP: 5.12
• TPSA: 127.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.41
LogP ≤ 5	5.12
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-[3-[3-(dimethylamino)propoxymethyl]-4-(1-methylpiperidin-4-yl)piperazin-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-[3-[3-(dimethylamino)propoxymethyl]-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 143410688) is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[3-[3-(dimethylamino)propoxymethyl]-4-(1-methylpiperidin-4-yl)piperazin-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-[3-[3-(dimethylamino)propoxymethyl]-4-(1-methylpiperidin-4-yl)piperazin-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-[3-[3-(dimethylamino)propoxymethyl]-4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CN(C)CCCOCC1CN(C(=O)[C@@H](Cc2cc(Cl)c(N)c(C(F)(F)F)c2)OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)CCN1C1CCN(C)CC1.

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

The InChIKey is RPAUTSLFGLMICK-HDVWAADTSA-N. The full InChI is InChI=1S/C41H58ClF3N8O5/c1-48(2)14-6-22-57-27-32-26-51(20-21-52(32)30-10-15-49(3)16-11-30)38(54)36(25-28-23-33(41(43,44)45)37(46)34(42)24-28)58-40(56)50-17-12-31(13-18-50)53-19-9-29-7-4-5-8-35(29)47-39(53)55/h4-5,7-8,23-24,30-32,36H,6,9-22,25-27,46H2,1-3H3,(H,47,55)/t32?,36-/m1/s1.

What are the key properties of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[3-[3-(dimethylamino)propoxymethyl]-4-(1-methylpiperidin-4-yl)piperazin-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-[3-[3-(dimethylamino)propoxymethyl]-4-(1-methylpiperidin-4-yl)piperazin-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 835.41 g/mol, XLogP of 5.12, 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-[3-[3-(dimethylamino)propoxymethyl]-4-(1-methylpiperidin-4-yl)piperazin-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 143410688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).