(2R)-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide

C22H25Cl2FN2O2S — CID 100696706

About (2R)-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide

(2R)-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100696706) has the molecular formula C22H25Cl2FN2O2S and a molecular weight of 471.43 g/mol. Its IUPAC name is (2R)-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
• PubChem CID: 100696706
• Molecular Formula: C22H25Cl2FN2O2S
• Molecular Weight: 471.43 g/mol
• Exact Mass: 470.10
• IUPAC Name: (2R)-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1
• InChI: InChI=1S/C22H25Cl2FN2O2S/c1-14(2)26-22(29)15(3)27(11-17-6-7-18(23)10-20(17)24)21(28)13-30-12-16-4-8-19(25)9-5-16/h4-10,14-15H,11-13H2,1-3H3,(H,26,29)/t15-/m1/s1
• InChIKey: QORDCDPJQAALRT-OAHLLOKOSA-N
• XLogP: 5.31
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.43
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide?

The IUPAC name of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide (CID 100696706) is (2R)-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide.

What is the SMILES notation for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide?

The canonical SMILES for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1Cl)C(=O)CSCc1ccc(F)cc1.

What is the InChIKey of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide?

The InChIKey is QORDCDPJQAALRT-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25Cl2FN2O2S/c1-14(2)26-22(29)15(3)27(11-17-6-7-18(23)10-20(17)24)21(28)13-30-12-16-4-8-19(25)9-5-16/h4-10,14-15H,11-13H2,1-3H3,(H,26,29)/t15-/m1/s1.

What are the key properties of (2R)-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide?

(2R)-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 471.43 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2,4-dichlorophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100696706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).