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

C40H51ClF3N7O7 — CID 76617043

About [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-ethoxy-4-oxobutanoyl)piperidin-4-yl]piperazin-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-[1-(4-ethoxy-4-oxobutanoyl)piperidin-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 76617043) has the molecular formula C40H51ClF3N7O7 and a molecular weight of 834.34 g/mol. Its IUPAC name is [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-ethoxy-4-oxobutanoyl)piperidin-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: [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-ethoxy-4-oxobutanoyl)piperidin-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: 76617043
• Molecular Formula: C40H51ClF3N7O7
• Molecular Weight: 834.34 g/mol
• Exact Mass: 833.35
• IUPAC Name: [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-ethoxy-4-oxobutanoyl)piperidin-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: CCOC(=O)CCC(=O)N1CCC(N2CCN(C(=O)C(Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C40H51ClF3N7O7/c1-2-57-35(53)8-7-34(52)48-14-10-28(11-15-48)47-19-21-49(22-20-47)37(54)33(25-26-23-30(40(42,43)44)36(45)31(41)24-26)58-39(56)50-16-12-29(13-17-50)51-18-9-27-5-3-4-6-32(27)46-38(51)55/h3-6,23-24,28-29,33H,2,7-22,25,45H2,1H3,(H,46,55)
• InChIKey: QVABSXGNZCPTNJ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 158.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.34
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[1-(4-ethoxy-4-oxobutanoyl)piperidin-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 [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-ethoxy-4-oxobutanoyl)piperidin-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 76617043) is [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-ethoxy-4-oxobutanoyl)piperidin-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 [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-ethoxy-4-oxobutanoyl)piperidin-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 [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-ethoxy-4-oxobutanoyl)piperidin-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 CCOC(=O)CCC(=O)N1CCC(N2CCN(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-[1-(4-ethoxy-4-oxobutanoyl)piperidin-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 QVABSXGNZCPTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51ClF3N7O7/c1-2-57-35(53)8-7-34(52)48-14-10-28(11-15-48)47-19-21-49(22-20-47)37(54)33(25-26-23-30(40(42,43)44)36(45)31(41)24-26)58-39(56)50-16-12-29(13-17-50)51-18-9-27-5-3-4-6-32(27)46-38(51)55/h3-6,23-24,28-29,33H,2,7-22,25,45H2,1H3,(H,46,55).

What are the key properties of [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-ethoxy-4-oxobutanoyl)piperidin-4-yl]piperazin-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-[1-(4-ethoxy-4-oxobutanoyl)piperidin-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 834.34 g/mol, XLogP of 5.02, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-(4-ethoxy-4-oxobutanoyl)piperidin-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 76617043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).