2-acetyl-5-methylsulfonyl-N-[4-[1,1,1-trifluoro-2-(triazol-1-yl)propan-2-yl]phenyl]-1,3-dihydroisoindole-1-carboxamide

C23H22F3N5O4S — CID 159974064

About 2-acetyl-5-methylsulfonyl-N-[4-[1,1,1-trifluoro-2-(triazol-1-yl)propan-2-yl]phenyl]-1,3-dihydroisoindole-1-carboxamide

2-acetyl-5-methylsulfonyl-N-[4-[1,1,1-trifluoro-2-(triazol-1-yl)propan-2-yl]phenyl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 159974064) has the molecular formula C23H22F3N5O4S and a molecular weight of 521.52 g/mol. Its IUPAC name is 2-acetyl-5-methylsulfonyl-N-[4-[1,1,1-trifluoro-2-(triazol-1-yl)propan-2-yl]phenyl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-5-methylsulfonyl-N-[4-[1,1,1-trifluoro-2-(triazol-1-yl)propan-2-yl]phenyl]-1,3-dihydroisoindole-1-carboxamide
• PubChem CID: 159974064
• Molecular Formula: C23H22F3N5O4S
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.13
• IUPAC Name: 2-acetyl-5-methylsulfonyl-N-[4-[1,1,1-trifluoro-2-(triazol-1-yl)propan-2-yl]phenyl]-1,3-dihydroisoindole-1-carboxamide
• SMILES: CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(C)(n2ccnn2)C(F)(F)F)cc1
• InChI: InChI=1S/C23H22F3N5O4S/c1-14(32)30-13-15-12-18(36(3,34)35)8-9-19(15)20(30)21(33)28-17-6-4-16(5-7-17)22(2,23(24,25)26)31-11-10-27-29-31/h4-12,20H,13H2,1-3H3,(H,28,33)
• InChIKey: OEXRSDLCLRBPQC-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 114.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-methylsulfonyl-N-[4-[1,1,1-trifluoro-2-(triazol-1-yl)propan-2-yl]phenyl]-1,3-dihydroisoindole-1-carboxamide?

The IUPAC name of 2-acetyl-5-methylsulfonyl-N-[4-[1,1,1-trifluoro-2-(triazol-1-yl)propan-2-yl]phenyl]-1,3-dihydroisoindole-1-carboxamide (CID 159974064) is 2-acetyl-5-methylsulfonyl-N-[4-[1,1,1-trifluoro-2-(triazol-1-yl)propan-2-yl]phenyl]-1,3-dihydroisoindole-1-carboxamide.

What is the SMILES notation for 2-acetyl-5-methylsulfonyl-N-[4-[1,1,1-trifluoro-2-(triazol-1-yl)propan-2-yl]phenyl]-1,3-dihydroisoindole-1-carboxamide?

The canonical SMILES for 2-acetyl-5-methylsulfonyl-N-[4-[1,1,1-trifluoro-2-(triazol-1-yl)propan-2-yl]phenyl]-1,3-dihydroisoindole-1-carboxamide is CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(C)(n2ccnn2)C(F)(F)F)cc1.

What is the InChIKey of 2-acetyl-5-methylsulfonyl-N-[4-[1,1,1-trifluoro-2-(triazol-1-yl)propan-2-yl]phenyl]-1,3-dihydroisoindole-1-carboxamide?

The InChIKey is OEXRSDLCLRBPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4S/c1-14(32)30-13-15-12-18(36(3,34)35)8-9-19(15)20(30)21(33)28-17-6-4-16(5-7-17)22(2,23(24,25)26)31-11-10-27-29-31/h4-12,20H,13H2,1-3H3,(H,28,33).

What are the key properties of 2-acetyl-5-methylsulfonyl-N-[4-[1,1,1-trifluoro-2-(triazol-1-yl)propan-2-yl]phenyl]-1,3-dihydroisoindole-1-carboxamide?

2-acetyl-5-methylsulfonyl-N-[4-[1,1,1-trifluoro-2-(triazol-1-yl)propan-2-yl]phenyl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 521.52 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-5-methylsulfonyl-N-[4-[1,1,1-trifluoro-2-(triazol-1-yl)propan-2-yl]phenyl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 159974064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).