2-acetyl-5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide

C25H21F6N3O5S — CID 129205093

IUPAC2-acetyl-5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
SMILESCC(=O)N1Cc2cc(S(=O)(=O)CC3(C#N)CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C25H21F6N3O5S/c1-14(35)34-11-15-10-18(40(38,39)13-22(12-32)8-9-22)6-7-19(15)20(34)21(36)33-17-4-2-16(3-5-17)23(37,24(26,27)28)25(29,30)31/h2-7,10,20,37H,8-9,11,13H2,1H3,(H,33,36)
InChIKeyQBKPVUOATLEJDS-UHFFFAOYSA-N
MW589.51 g/mol
LogP4.12
Rot. Bonds6

About 2-acetyl-5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide

2-acetyl-5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 129205093) has the molecular formula C25H21F6N3O5S and a molecular weight of 589.51 g/mol. Its IUPAC name is 2-acetyl-5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name2-acetyl-5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
PubChem CID129205093
Molecular FormulaC25H21F6N3O5S
Molecular Weight589.51 g/mol
Exact Mass589.11
IUPAC Name2-acetyl-5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
SMILESCC(=O)N1Cc2cc(S(=O)(=O)CC3(C#N)CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C25H21F6N3O5S/c1-14(35)34-11-15-10-18(40(38,39)13-22(12-32)8-9-22)6-7-19(15)20(34)21(36)33-17-4-2-16(3-5-17)23(37,24(26,27)28)25(29,30)31/h2-7,10,20,37H,8-9,11,13H2,1H3,(H,33,36)
InChIKeyQBKPVUOATLEJDS-UHFFFAOYSA-N
XLogP4.12
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.51
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of 2-acetyl-5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide (CID 129205093) is 2-acetyl-5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for 2-acetyl-5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for 2-acetyl-5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide is CC(=O)N1Cc2cc(S(=O)(=O)CC3(C#N)CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-acetyl-5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is QBKPVUOATLEJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N3O5S/c1-14(35)34-11-15-10-18(40(38,39)13-22(12-32)8-9-22)6-7-19(15)20(34)21(36)33-17-4-2-16(3-5-17)23(37,24(26,27)28)25(29,30)31/h2-7,10,20,37H,8-9,11,13H2,1H3,(H,33,36).
What are the key properties of 2-acetyl-5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?
2-acetyl-5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 589.51 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-[(1-cyanocyclopropyl)methylsulfonyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 129205093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).