(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-[(1-methylpiperidin-4-yl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanamide

C34H44ClF3N6O3 — CID 154494766

About (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-[(1-methylpiperidin-4-yl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanamide

(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-[(1-methylpiperidin-4-yl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanamide (PubChem CID 154494766) has the molecular formula C34H44ClF3N6O3 and a molecular weight of 677.21 g/mol. Its IUPAC name is (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-[(1-methylpiperidin-4-yl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-[(1-methylpiperidin-4-yl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanamide
• PubChem CID: 154494766
• Molecular Formula: C34H44ClF3N6O3
• Molecular Weight: 677.21 g/mol
• Exact Mass: 676.31
• IUPAC Name: (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-[(1-methylpiperidin-4-yl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanamide
• SMILES: CNC(=O)[C@](CC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1)(Cc1cc(Cl)c(N)c(C(F)(F)F)c1)CC1CCN(C)CC1
• InChI: InChI=1S/C34H44ClF3N6O3/c1-40-31(46)33(19-22-7-12-42(2)13-8-22,20-23-17-26(34(36,37)38)30(39)27(35)18-23)21-29(45)43-14-10-25(11-15-43)44-16-9-24-5-3-4-6-28(24)41-32(44)47/h3-6,17-18,22,25H,7-16,19-21,39H2,1-2H3,(H,40,46)(H,41,47)/t33-/m0/s1
• InChIKey: SLMHGBSDLLPYDW-XIFFEERXSA-N
• XLogP: 5.42
• TPSA: 111.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.21
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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]-N-methyl-2-[(1-methylpiperidin-4-yl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanamide?

The IUPAC name of (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-[(1-methylpiperidin-4-yl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanamide (CID 154494766) is (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-[(1-methylpiperidin-4-yl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanamide.

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

The canonical SMILES for (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-[(1-methylpiperidin-4-yl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanamide is CNC(=O)[C@](CC(=O)N1CCC(N2CCc3ccccc3NC2=O)CC1)(Cc1cc(Cl)c(N)c(C(F)(F)F)c1)CC1CCN(C)CC1.

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

The InChIKey is SLMHGBSDLLPYDW-XIFFEERXSA-N. The full InChI is InChI=1S/C34H44ClF3N6O3/c1-40-31(46)33(19-22-7-12-42(2)13-8-22,20-23-17-26(34(36,37)38)30(39)27(35)18-23)21-29(45)43-14-10-25(11-15-43)44-16-9-24-5-3-4-6-28(24)41-32(44)47/h3-6,17-18,22,25H,7-16,19-21,39H2,1-2H3,(H,40,46)(H,41,47)/t33-/m0/s1.

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

(2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-[(1-methylpiperidin-4-yl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanamide has a molecular weight of 677.21 g/mol, XLogP of 5.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-[(1-methylpiperidin-4-yl)methyl]-4-oxo-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butanamide is sourced from PubChem (CID 154494766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).