5-(cyclopropylmethylsulfonyl)-2-(3-hydroxy-3-methylbutanoyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide

C27H31F3N2O6S — CID 129224432

About 5-(cyclopropylmethylsulfonyl)-2-(3-hydroxy-3-methylbutanoyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide

5-(cyclopropylmethylsulfonyl)-2-(3-hydroxy-3-methylbutanoyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 129224432) has the molecular formula C27H31F3N2O6S and a molecular weight of 568.61 g/mol. Its IUPAC name is 5-(cyclopropylmethylsulfonyl)-2-(3-hydroxy-3-methylbutanoyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

• Compound Name: 5-(cyclopropylmethylsulfonyl)-2-(3-hydroxy-3-methylbutanoyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
• PubChem CID: 129224432
• Molecular Formula: C27H31F3N2O6S
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.19
• IUPAC Name: 5-(cyclopropylmethylsulfonyl)-2-(3-hydroxy-3-methylbutanoyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
• SMILES: CC(C)(O)CC(=O)N1Cc2cc(S(=O)(=O)CC3CC3)ccc2C1C(=O)Nc1ccc(C(C)(O)C(F)(F)F)cc1
• InChI: InChI=1S/C27H31F3N2O6S/c1-25(2,35)13-22(33)32-14-17-12-20(39(37,38)15-16-4-5-16)10-11-21(17)23(32)24(34)31-19-8-6-18(7-9-19)26(3,36)27(28,29)30/h6-12,16,23,35-36H,4-5,13-15H2,1-3H3,(H,31,34)
• InChIKey: JXJGGGNLJQSECW-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethylsulfonyl)-2-(3-hydroxy-3-methylbutanoyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?

The IUPAC name of 5-(cyclopropylmethylsulfonyl)-2-(3-hydroxy-3-methylbutanoyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide (CID 129224432) is 5-(cyclopropylmethylsulfonyl)-2-(3-hydroxy-3-methylbutanoyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide.

What is the SMILES notation for 5-(cyclopropylmethylsulfonyl)-2-(3-hydroxy-3-methylbutanoyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?

The canonical SMILES for 5-(cyclopropylmethylsulfonyl)-2-(3-hydroxy-3-methylbutanoyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide is CC(C)(O)CC(=O)N1Cc2cc(S(=O)(=O)CC3CC3)ccc2C1C(=O)Nc1ccc(C(C)(O)C(F)(F)F)cc1.

What is the InChIKey of 5-(cyclopropylmethylsulfonyl)-2-(3-hydroxy-3-methylbutanoyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?

The InChIKey is JXJGGGNLJQSECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O6S/c1-25(2,35)13-22(33)32-14-17-12-20(39(37,38)15-16-4-5-16)10-11-21(17)23(32)24(34)31-19-8-6-18(7-9-19)26(3,36)27(28,29)30/h6-12,16,23,35-36H,4-5,13-15H2,1-3H3,(H,31,34).

What are the key properties of 5-(cyclopropylmethylsulfonyl)-2-(3-hydroxy-3-methylbutanoyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?

5-(cyclopropylmethylsulfonyl)-2-(3-hydroxy-3-methylbutanoyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 568.61 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclopropylmethylsulfonyl)-2-(3-hydroxy-3-methylbutanoyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 129224432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).