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

C25H28F3N3O5S — CID 149080706

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

2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-morpholin-4-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 149080706) has the molecular formula C25H28F3N3O5S and a molecular weight of 539.58 g/mol. Its IUPAC name is 2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-morpholin-4-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

• Compound Name: 2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-morpholin-4-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
• PubChem CID: 149080706
• Molecular Formula: C25H28F3N3O5S
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.17
• IUPAC Name: 2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-morpholin-4-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
• SMILES: CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(C)(N2CCOCC2)C(F)(F)F)cc1
• InChI: InChI=1S/C25H28F3N3O5S/c1-16(32)31-15-17-14-20(37(3,34)35)8-9-21(17)22(31)23(33)29-19-6-4-18(5-7-19)24(2,25(26,27)28)30-10-12-36-13-11-30/h4-9,14,22H,10-13,15H2,1-3H3,(H,29,33)
• InChIKey: QQGSXVWCAZDQRR-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-morpholin-4-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide (CID 149080706) is 2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-morpholin-4-ylpropan-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-morpholin-4-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?

The canonical SMILES for 2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-morpholin-4-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide is CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(C)(N2CCOCC2)C(F)(F)F)cc1.

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

The InChIKey is QQGSXVWCAZDQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O5S/c1-16(32)31-15-17-14-20(37(3,34)35)8-9-21(17)22(31)23(33)29-19-6-4-18(5-7-19)24(2,25(26,27)28)30-10-12-36-13-11-30/h4-9,14,22H,10-13,15H2,1-3H3,(H,29,33).

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

2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-morpholin-4-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 539.58 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-morpholin-4-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 149080706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).