(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(2,6-diethyl-1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione

C40H55ClF3N7O3 — CID 89069463

About (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(2,6-diethyl-1-methylpiperidin-4-yl)piperazin-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-(2,6-diethyl-1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 89069463) has the molecular formula C40H55ClF3N7O3 and a molecular weight of 774.37 g/mol. Its IUPAC name is (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(2,6-diethyl-1-methylpiperidin-4-yl)piperazin-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-(2,6-diethyl-1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
• PubChem CID: 89069463
• Molecular Formula: C40H55ClF3N7O3
• Molecular Weight: 774.37 g/mol
• Exact Mass: 773.40
• IUPAC Name: (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(2,6-diethyl-1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
• SMILES: CCC1CC(N2CCN(C(=O)[C@H](CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC(CC)N1C
• InChI: InChI=1S/C40H55ClF3N7O3/c1-4-29-24-32(25-30(5-2)47(29)3)48-16-18-50(19-17-48)38(53)28(20-26-21-33(40(42,43)44)37(45)34(41)22-26)23-36(52)49-13-11-31(12-14-49)51-15-10-27-8-6-7-9-35(27)46-39(51)54/h6-9,21-22,28-32H,4-5,10-20,23-25,45H2,1-3H3,(H,46,54)/t28-,29?,30?,32?/m0/s1
• InChIKey: BXSFCXOYSKVLRW-KUNUISFWSA-N
• XLogP: 6.37
• TPSA: 105.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.37
LogP ≤ 5	6.37
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 (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(2,6-diethyl-1-methylpiperidin-4-yl)piperazin-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-(2,6-diethyl-1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione (CID 89069463) is (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(2,6-diethyl-1-methylpiperidin-4-yl)piperazin-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-(2,6-diethyl-1-methylpiperidin-4-yl)piperazin-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-(2,6-diethyl-1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione is CCC1CC(N2CCN(C(=O)[C@H](CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC(CC)N1C.

What is the InChIKey of (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(2,6-diethyl-1-methylpiperidin-4-yl)piperazin-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 BXSFCXOYSKVLRW-KUNUISFWSA-N. The full InChI is InChI=1S/C40H55ClF3N7O3/c1-4-29-24-32(25-30(5-2)47(29)3)48-16-18-50(19-17-48)38(53)28(20-26-21-33(40(42,43)44)37(45)34(41)22-26)23-36(52)49-13-11-31(12-14-49)51-15-10-27-8-6-7-9-35(27)46-39(51)54/h6-9,21-22,28-32H,4-5,10-20,23-25,45H2,1-3H3,(H,46,54)/t28-,29?,30?,32?/m0/s1.

What are the key properties of (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-1-[4-(2,6-diethyl-1-methylpiperidin-4-yl)piperazin-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-(2,6-diethyl-1-methylpiperidin-4-yl)piperazin-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 774.37 g/mol, XLogP of 6.37, 9 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-(2,6-diethyl-1-methylpiperidin-4-yl)piperazin-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 89069463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).