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

C42H56ClF3N8O7 — CID 76616854

About [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]piperazin-1-yl]piperidin-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-[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]piperazin-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 76616854) has the molecular formula C42H56ClF3N8O7 and a molecular weight of 877.41 g/mol. Its IUPAC name is [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]piperazin-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: [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]piperazin-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: 76616854
• Molecular Formula: C42H56ClF3N8O7
• Molecular Weight: 877.41 g/mol
• Exact Mass: 876.39
• IUPAC Name: [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]piperazin-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: CN(C)CCOC(=O)CCC(=O)N1CCN(C2CCN(C(=O)C(Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C42H56ClF3N8O7/c1-49(2)23-24-60-37(56)8-7-36(55)51-21-19-50(20-22-51)30-10-14-52(15-11-30)39(57)35(27-28-25-32(42(44,45)46)38(47)33(43)26-28)61-41(59)53-16-12-31(13-17-53)54-18-9-29-5-3-4-6-34(29)48-40(54)58/h3-6,25-26,30-31,35H,7-24,27,47H2,1-2H3,(H,48,58)
• InChIKey: DTXZJWXHLKGPLJ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 161.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	877.41
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]piperazin-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 [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]piperazin-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 76616854) is [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]piperazin-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 [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]piperazin-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 [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]piperazin-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 CN(C)CCOC(=O)CCC(=O)N1CCN(C2CCN(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-[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]piperazin-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 DTXZJWXHLKGPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56ClF3N8O7/c1-49(2)23-24-60-37(56)8-7-36(55)51-21-19-50(20-22-51)30-10-14-52(15-11-30)39(57)35(27-28-25-32(42(44,45)46)38(47)33(43)26-28)61-41(59)53-16-12-31(13-17-53)54-18-9-29-5-3-4-6-34(29)48-40(54)58/h3-6,25-26,30-31,35H,7-24,27,47H2,1-2H3,(H,48,58).

What are the key properties of [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]piperazin-1-yl]piperidin-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-[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]piperazin-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 877.41 g/mol, XLogP of 4.56, 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-[4-[2-(dimethylamino)ethoxy]-4-oxobutanoyl]piperazin-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 76616854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).