N-[5-chloro-2-(trifluoromethyl)phenyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide

C26H21ClF3N3OS — CID 53043551

About N-[5-chloro-2-(trifluoromethyl)phenyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide

N-[5-chloro-2-(trifluoromethyl)phenyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide (PubChem CID 53043551) has the molecular formula C26H21ClF3N3OS and a molecular weight of 515.99 g/mol. Its IUPAC name is N-[5-chloro-2-(trifluoromethyl)phenyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[5-chloro-2-(trifluoromethyl)phenyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
• PubChem CID: 53043551
• Molecular Formula: C26H21ClF3N3OS
• Molecular Weight: 515.99 g/mol
• Exact Mass: 515.10
• IUPAC Name: N-[5-chloro-2-(trifluoromethyl)phenyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
• SMILES: Cc1cc2c(cc1C)N=C(c1ccccc1)CC(SCC(=O)Nc1cc(Cl)ccc1C(F)(F)F)=N2
• InChI: InChI=1S/C26H21ClF3N3OS/c1-15-10-22-23(11-16(15)2)33-25(13-20(31-22)17-6-4-3-5-7-17)35-14-24(34)32-21-12-18(27)8-9-19(21)26(28,29)30/h3-12H,13-14H2,1-2H3,(H,32,34)
• InChIKey: INBXUOAQQUHOKI-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 53.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.99
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(trifluoromethyl)phenyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide?

The IUPAC name of N-[5-chloro-2-(trifluoromethyl)phenyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide (CID 53043551) is N-[5-chloro-2-(trifluoromethyl)phenyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[5-chloro-2-(trifluoromethyl)phenyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide?

The canonical SMILES for N-[5-chloro-2-(trifluoromethyl)phenyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide is Cc1cc2c(cc1C)N=C(c1ccccc1)CC(SCC(=O)Nc1cc(Cl)ccc1C(F)(F)F)=N2.

What is the InChIKey of N-[5-chloro-2-(trifluoromethyl)phenyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide?

The InChIKey is INBXUOAQQUHOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N3OS/c1-15-10-22-23(11-16(15)2)33-25(13-20(31-22)17-6-4-3-5-7-17)35-14-24(34)32-21-12-18(27)8-9-19(21)26(28,29)30/h3-12H,13-14H2,1-2H3,(H,32,34).

What are the key properties of N-[5-chloro-2-(trifluoromethyl)phenyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide?

N-[5-chloro-2-(trifluoromethyl)phenyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide has a molecular weight of 515.99 g/mol, XLogP of 7.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-(trifluoromethyl)phenyl]-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide is sourced from PubChem (CID 53043551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).