2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)piperidin-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione

C35H39ClF3N7O3 — CID 72569282

About 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)piperidin-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione

2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)piperidin-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione (PubChem CID 72569282) has the molecular formula C35H39ClF3N7O3 and a molecular weight of 698.19 g/mol. Its IUPAC name is 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)piperidin-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)piperidin-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione
• PubChem CID: 72569282
• Molecular Formula: C35H39ClF3N7O3
• Molecular Weight: 698.19 g/mol
• Exact Mass: 697.28
• IUPAC Name: 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)piperidin-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione
• SMILES: Nc1c(Cl)cc(CC(CC(=O)N2CCC(N3Cc4ccccc4CNC3=O)CC2)C(=O)N2CCN(c3ccncc3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C35H39ClF3N7O3/c36-30-19-23(18-29(32(30)40)35(37,38)39)17-26(33(48)45-15-13-43(14-16-45)27-5-9-41-10-6-27)20-31(47)44-11-7-28(8-12-44)46-22-25-4-2-1-3-24(25)21-42-34(46)49/h1-6,9-10,18-19,26,28H,7-8,11-17,20-22,40H2,(H,42,49)
• InChIKey: MFMXNEQVFJQUOE-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 115.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.19
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)piperidin-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione?

The IUPAC name of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)piperidin-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione (CID 72569282) is 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)piperidin-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione.

What is the SMILES notation for 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)piperidin-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione?

The canonical SMILES for 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)piperidin-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione is Nc1c(Cl)cc(CC(CC(=O)N2CCC(N3Cc4ccccc4CNC3=O)CC2)C(=O)N2CCN(c3ccncc3)CC2)cc1C(F)(F)F.

What is the InChIKey of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)piperidin-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione?

The InChIKey is MFMXNEQVFJQUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClF3N7O3/c36-30-19-23(18-29(32(30)40)35(37,38)39)17-26(33(48)45-15-13-43(14-16-45)27-5-9-41-10-6-27)20-31(47)44-11-7-28(8-12-44)46-22-25-4-2-1-3-24(25)21-42-34(46)49/h1-6,9-10,18-19,26,28H,7-8,11-17,20-22,40H2,(H,42,49).

What are the key properties of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)piperidin-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione?

2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)piperidin-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione has a molecular weight of 698.19 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)piperidin-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione is sourced from PubChem (CID 72569282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).