[3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[(2R)-1-(dimethylamino)-3-methoxy-1,3-dioxopropan-2-yl]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

C40H52ClF3N8O7 — CID 66942050

About [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[(2R)-1-(dimethylamino)-3-methoxy-1,3-dioxopropan-2-yl]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-[(2R)-1-(dimethylamino)-3-methoxy-1,3-dioxopropan-2-yl]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 66942050) has the molecular formula C40H52ClF3N8O7 and a molecular weight of 849.35 g/mol. Its IUPAC name is [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[(2R)-1-(dimethylamino)-3-methoxy-1,3-dioxopropan-2-yl]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-[(2R)-1-(dimethylamino)-3-methoxy-1,3-dioxopropan-2-yl]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: 66942050
• Molecular Formula: C40H52ClF3N8O7
• Molecular Weight: 849.35 g/mol
• Exact Mass: 848.36
• IUPAC Name: [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[(2R)-1-(dimethylamino)-3-methoxy-1,3-dioxopropan-2-yl]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: COC(=O)C(C(=O)N(C)C)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/C40H52ClF3N8O7/c1-47(2)36(54)34(37(55)58-3)49-20-18-48(19-21-49)27-9-13-50(14-10-27)35(53)32(24-25-22-29(40(42,43)44)33(45)30(41)23-25)59-39(57)51-15-11-28(12-16-51)52-17-8-26-6-4-5-7-31(26)46-38(52)56/h4-7,22-23,27-28,32,34H,8-21,24,45H2,1-3H3,(H,46,56)
• InChIKey: SOXMDHOOQZDNHU-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 161.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	849.35
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[(2R)-1-(dimethylamino)-3-methoxy-1,3-dioxopropan-2-yl]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-[(2R)-1-(dimethylamino)-3-methoxy-1,3-dioxopropan-2-yl]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 66942050) is [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[(2R)-1-(dimethylamino)-3-methoxy-1,3-dioxopropan-2-yl]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-[(2R)-1-(dimethylamino)-3-methoxy-1,3-dioxopropan-2-yl]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-[(2R)-1-(dimethylamino)-3-methoxy-1,3-dioxopropan-2-yl]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 COC(=O)C(C(=O)N(C)C)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-[(2R)-1-(dimethylamino)-3-methoxy-1,3-dioxopropan-2-yl]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 SOXMDHOOQZDNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52ClF3N8O7/c1-47(2)36(54)34(37(55)58-3)49-20-18-48(19-21-49)27-9-13-50(14-10-27)35(53)32(24-25-22-29(40(42,43)44)33(45)30(41)23-25)59-39(57)51-15-11-28(12-16-51)52-17-8-26-6-4-5-7-31(26)46-38(52)56/h4-7,22-23,27-28,32,34H,8-21,24,45H2,1-3H3,(H,46,56).

What are the key properties of [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-[(2R)-1-(dimethylamino)-3-methoxy-1,3-dioxopropan-2-yl]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-[(2R)-1-(dimethylamino)-3-methoxy-1,3-dioxopropan-2-yl]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 849.35 g/mol, XLogP of 3.78, 9 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-[(2R)-1-(dimethylamino)-3-methoxy-1,3-dioxopropan-2-yl]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 66942050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).