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

C34H42ClF3N6O5S — CID 68588009

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

2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 68588009) has the molecular formula C34H42ClF3N6O5S and a molecular weight of 739.26 g/mol. Its IUPAC name is 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
• PubChem CID: 68588009
• Molecular Formula: C34H42ClF3N6O5S
• Molecular Weight: 739.26 g/mol
• Exact Mass: 738.26
• IUPAC Name: 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
• SMILES: Nc1c(Cl)cc(CC(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCS3(=O)=O)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C34H42ClF3N6O5S/c35-28-20-22(19-27(31(28)39)34(36,37)38)18-24(32(46)42-14-9-26(10-15-42)44-11-3-17-50(44,48)49)21-30(45)41-12-7-25(8-13-41)43-16-6-23-4-1-2-5-29(23)40-33(43)47/h1-2,4-5,19-20,24-26H,3,6-18,21,39H2,(H,40,47)
• InChIKey: CZALQLDJBZUOBR-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 136.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	739.26
LogP ≤ 5	4.60
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]-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione?

The IUPAC name of 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione (CID 68588009) is 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione.

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

The canonical SMILES for 2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione is Nc1c(Cl)cc(CC(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCS3(=O)=O)CC2)cc1C(F)(F)F.

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

The InChIKey is CZALQLDJBZUOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42ClF3N6O5S/c35-28-20-22(19-27(31(28)39)34(36,37)38)18-24(32(46)42-14-9-26(10-15-42)44-11-3-17-50(44,48)49)21-30(45)41-12-7-25(8-13-41)43-16-6-23-4-1-2-5-29(23)40-33(43)47/h1-2,4-5,19-20,24-26H,3,6-18,21,39H2,(H,40,47).

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

2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 739.26 g/mol, XLogP of 4.60, 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]-1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 68588009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).