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

C36H48ClF3N8O3 — CID 142886940

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

(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(1-amino-2-oxo-4,5-dihydro-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 142886940) has the molecular formula C36H48ClF3N8O3 and a molecular weight of 733.28 g/mol. Its IUPAC name is (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(1-amino-2-oxo-4,5-dihydro-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(1-amino-2-oxo-4,5-dihydro-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butane-1,4-dione
• PubChem CID: 142886940
• Molecular Formula: C36H48ClF3N8O3
• Molecular Weight: 733.28 g/mol
• Exact Mass: 732.35
• IUPAC Name: (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(1-amino-2-oxo-4,5-dihydro-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butane-1,4-dione
• SMILES: CN1CCN(C2CCN(C(=O)[C@H](CC(=O)N3CCC(N4CCc5ccccc5N(N)C4=O)CC3)Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1
• InChI: InChI=1S/C36H48ClF3N8O3/c1-43-16-18-44(19-17-43)27-7-13-46(14-8-27)34(50)26(20-24-21-29(36(38,39)40)33(41)30(37)22-24)23-32(49)45-11-9-28(10-12-45)47-15-6-25-4-2-3-5-31(25)48(42)35(47)51/h2-5,21-22,26-28H,6-20,23,41-42H2,1H3/t26-/m0/s1
• InChIKey: BMDYYSKFRASYFM-SANMLTNESA-N
• XLogP: 4.08
• TPSA: 122.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.28
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(1-amino-2-oxo-4,5-dihydro-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butane-1,4-dione (CID 142886940) is (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(1-amino-2-oxo-4,5-dihydro-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butane-1,4-dione.

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

The canonical SMILES for (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(1-amino-2-oxo-4,5-dihydro-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butane-1,4-dione is CN1CCN(C2CCN(C(=O)[C@H](CC(=O)N3CCC(N4CCc5ccccc5N(N)C4=O)CC3)Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1.

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

The InChIKey is BMDYYSKFRASYFM-SANMLTNESA-N. The full InChI is InChI=1S/C36H48ClF3N8O3/c1-43-16-18-44(19-17-43)27-7-13-46(14-8-27)34(50)26(20-24-21-29(36(38,39)40)33(41)30(37)22-24)23-32(49)45-11-9-28(10-12-45)47-15-6-25-4-2-3-5-31(25)48(42)35(47)51/h2-5,21-22,26-28H,6-20,23,41-42H2,1H3/t26-/m0/s1.

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

(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(1-amino-2-oxo-4,5-dihydro-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 733.28 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(1-amino-2-oxo-4,5-dihydro-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 142886940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).