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

C35H44ClF3N6O5 — CID 11993166

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

(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(oxan-4-yl)-4-oxidopiperazin-4-ium-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 11993166) has the molecular formula C35H44ClF3N6O5 and a molecular weight of 721.22 g/mol. Its IUPAC name is (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(oxan-4-yl)-4-oxidopiperazin-4-ium-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: (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(oxan-4-yl)-4-oxidopiperazin-4-ium-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
• PubChem CID: 11993166
• Molecular Formula: C35H44ClF3N6O5
• Molecular Weight: 721.22 g/mol
• Exact Mass: 720.30
• IUPAC Name: (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(oxan-4-yl)-4-oxidopiperazin-4-ium-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(C[C@@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CC[N+]([O-])(C3CCOCC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C35H44ClF3N6O5/c36-29-21-23(20-28(32(29)40)35(37,38)39)19-25(33(47)43-13-15-45(49,16-14-43)27-8-17-50-18-9-27)22-31(46)42-10-6-26(7-11-42)44-12-5-24-3-1-2-4-30(24)41-34(44)48/h1-4,20-21,25-27H,5-19,22,40H2,(H,41,48)/t25-/m0/s1
• InChIKey: AGKYMKGXVIEAST-VWLOTQADSA-N
• XLogP: 4.91
• TPSA: 131.27 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	721.22
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(oxan-4-yl)-4-oxidopiperazin-4-ium-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 (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(oxan-4-yl)-4-oxidopiperazin-4-ium-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione (CID 11993166) is (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(oxan-4-yl)-4-oxidopiperazin-4-ium-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 (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(oxan-4-yl)-4-oxidopiperazin-4-ium-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 (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(oxan-4-yl)-4-oxidopiperazin-4-ium-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(C[C@@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CC[N+]([O-])(C3CCOCC3)CC2)cc1C(F)(F)F.

What is the InChIKey of (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(oxan-4-yl)-4-oxidopiperazin-4-ium-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 AGKYMKGXVIEAST-VWLOTQADSA-N. The full InChI is InChI=1S/C35H44ClF3N6O5/c36-29-21-23(20-28(32(29)40)35(37,38)39)19-25(33(47)43-13-15-45(49,16-14-43)27-8-17-50-18-9-27)22-31(46)42-10-6-26(7-11-42)44-12-5-24-3-1-2-4-30(24)41-34(44)48/h1-4,20-21,25-27H,5-19,22,40H2,(H,41,48)/t25-/m0/s1.

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

(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(oxan-4-yl)-4-oxidopiperazin-4-ium-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 721.22 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(oxan-4-yl)-4-oxidopiperazin-4-ium-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 11993166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).