2-(1-methoxycyclopentanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide

C26H29F3N2O6S — CID 129224488

About 2-(1-methoxycyclopentanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide

2-(1-methoxycyclopentanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 129224488) has the molecular formula C26H29F3N2O6S and a molecular weight of 554.59 g/mol. Its IUPAC name is 2-(1-methoxycyclopentanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

• Compound Name: 2-(1-methoxycyclopentanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
• PubChem CID: 129224488
• Molecular Formula: C26H29F3N2O6S
• Molecular Weight: 554.59 g/mol
• Exact Mass: 554.17
• IUPAC Name: 2-(1-methoxycyclopentanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
• SMILES: COC1(C(=O)N2Cc3cc(S(C)(=O)=O)ccc3C2C(=O)Nc2ccc(C(C)(O)C(F)(F)F)cc2)CCCC1
• InChI: InChI=1S/C26H29F3N2O6S/c1-24(34,26(27,28)29)17-6-8-18(9-7-17)30-22(32)21-20-11-10-19(38(3,35)36)14-16(20)15-31(21)23(33)25(37-2)12-4-5-13-25/h6-11,14,21,34H,4-5,12-13,15H2,1-3H3,(H,30,32)
• InChIKey: AVYDCBJGRAPAHN-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.59
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(1-methoxycyclopentanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide (CID 129224488) is 2-(1-methoxycyclopentanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide.

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

The canonical SMILES for 2-(1-methoxycyclopentanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide is COC1(C(=O)N2Cc3cc(S(C)(=O)=O)ccc3C2C(=O)Nc2ccc(C(C)(O)C(F)(F)F)cc2)CCCC1.

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

The InChIKey is AVYDCBJGRAPAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O6S/c1-24(34,26(27,28)29)17-6-8-18(9-7-17)30-22(32)21-20-11-10-19(38(3,35)36)14-16(20)15-31(21)23(33)25(37-2)12-4-5-13-25/h6-11,14,21,34H,4-5,12-13,15H2,1-3H3,(H,30,32).

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

2-(1-methoxycyclopentanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 554.59 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-methoxycyclopentanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 129224488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).