2-amino-N-[7-chloro-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide

C27H24ClF3N4O2S — CID 22437768

About 2-amino-N-[7-chloro-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide

2-amino-N-[7-chloro-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide (PubChem CID 22437768) has the molecular formula C27H24ClF3N4O2S and a molecular weight of 561.03 g/mol. Its IUPAC name is 2-amino-N-[7-chloro-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[7-chloro-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide
• PubChem CID: 22437768
• Molecular Formula: C27H24ClF3N4O2S
• Molecular Weight: 561.03 g/mol
• Exact Mass: 560.13
• IUPAC Name: 2-amino-N-[7-chloro-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide
• SMILES: Cc1ccc(C(F)(F)F)cc1N1C(=O)C(N(C)C(=O)C(N)CS)N=C(c2ccccc2)c2cc(Cl)ccc21
• InChI: InChI=1S/C27H24ClF3N4O2S/c1-15-8-9-17(27(29,30)31)12-22(15)35-21-11-10-18(28)13-19(21)23(16-6-4-3-5-7-16)33-24(26(35)37)34(2)25(36)20(32)14-38/h3-13,20,24,38H,14,32H2,1-2H3
• InChIKey: VIVJUROFYKZTLO-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 79.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.03
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[7-chloro-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide?

The IUPAC name of 2-amino-N-[7-chloro-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide (CID 22437768) is 2-amino-N-[7-chloro-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide.

What is the SMILES notation for 2-amino-N-[7-chloro-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide?

The canonical SMILES for 2-amino-N-[7-chloro-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide is Cc1ccc(C(F)(F)F)cc1N1C(=O)C(N(C)C(=O)C(N)CS)N=C(c2ccccc2)c2cc(Cl)ccc21.

What is the InChIKey of 2-amino-N-[7-chloro-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide?

The InChIKey is VIVJUROFYKZTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N4O2S/c1-15-8-9-17(27(29,30)31)12-22(15)35-21-11-10-18(28)13-19(21)23(16-6-4-3-5-7-16)33-24(26(35)37)34(2)25(36)20(32)14-38/h3-13,20,24,38H,14,32H2,1-2H3.

What are the key properties of 2-amino-N-[7-chloro-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide?

2-amino-N-[7-chloro-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide has a molecular weight of 561.03 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[7-chloro-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-N-methyl-3-sulfanylpropanamide is sourced from PubChem (CID 22437768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).