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

C42H58ClF3N8O6 — CID 76616789

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

[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]piperazin-1-yl]-4-methylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 76616789) has the molecular formula C42H58ClF3N8O6 and a molecular weight of 863.42 g/mol. Its IUPAC name is [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]piperazin-1-yl]-4-methylpiperidin-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: [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]piperazin-1-yl]-4-methylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 76616789
• Molecular Formula: C42H58ClF3N8O6
• Molecular Weight: 863.42 g/mol
• Exact Mass: 862.41
• IUPAC Name: [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]piperazin-1-yl]-4-methylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CN(C)CCCOC(=O)CN1CCN(C2(C)CCN(C(=O)C(Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C42H58ClF3N8O6/c1-41(53-22-20-50(21-23-53)28-36(55)59-24-6-14-49(2)3)12-18-51(19-13-41)38(56)35(27-29-25-32(42(44,45)46)37(47)33(43)26-29)60-40(58)52-15-10-31(11-16-52)54-17-9-30-7-4-5-8-34(30)48-39(54)57/h4-5,7-8,25-26,31,35H,6,9-24,27-28,47H2,1-3H3,(H,48,57)
• InChIKey: PMHCDCDCAIWWAT-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 144.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.42
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]piperazin-1-yl]-4-methylpiperidin-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 [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]piperazin-1-yl]-4-methylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 76616789) is [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]piperazin-1-yl]-4-methylpiperidin-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 [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]piperazin-1-yl]-4-methylpiperidin-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 [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]piperazin-1-yl]-4-methylpiperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CN(C)CCCOC(=O)CN1CCN(C2(C)CCN(C(=O)C(Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

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

The InChIKey is PMHCDCDCAIWWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58ClF3N8O6/c1-41(53-22-20-50(21-23-53)28-36(55)59-24-6-14-49(2)3)12-18-51(19-13-41)38(56)35(27-29-25-32(42(44,45)46)37(47)33(43)26-29)60-40(58)52-15-10-31(11-16-52)54-17-9-30-7-4-5-8-34(30)48-39(54)57/h4-5,7-8,25-26,31,35H,6,9-24,27-28,47H2,1-3H3,(H,48,57).

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

[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]piperazin-1-yl]-4-methylpiperidin-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 863.42 g/mol, XLogP of 5.04, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[2-[3-(dimethylamino)propoxy]-2-oxoethyl]piperazin-1-yl]-4-methylpiperidin-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 76616789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).