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

C23H20F6N2O5S — CID 129205148

IUPAC2-acetyl-5-cyclopropylsulfonyl-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)C3CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H20F6N2O5S/c1-12(32)31-11-13-10-17(37(35,36)16-6-7-16)8-9-18(13)19(31)20(33)30-15-4-2-14(3-5-15)21(34,22(24,25)26)23(27,28)29/h2-5,8-10,16,19,34H,6-7,11H2,1H3,(H,30,33)
InChIKeyHVDDJVICMSYNIS-UHFFFAOYSA-N
MW550.48 g/mol
LogP3.98
Rot. Bonds5

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

2-acetyl-5-cyclopropylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide (PubChem CID 129205148) has the molecular formula C23H20F6N2O5S and a molecular weight of 550.48 g/mol. Its IUPAC name is 2-acetyl-5-cyclopropylsulfonyl-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-cyclopropylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
PubChem CID129205148
Molecular FormulaC23H20F6N2O5S
Molecular Weight550.48 g/mol
Exact Mass550.10
IUPAC Name2-acetyl-5-cyclopropylsulfonyl-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)C3CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C23H20F6N2O5S/c1-12(32)31-11-13-10-17(37(35,36)16-6-7-16)8-9-18(13)19(31)20(33)30-15-4-2-14(3-5-15)21(34,22(24,25)26)23(27,28)29/h2-5,8-10,16,19,34H,6-7,11H2,1H3,(H,30,33)
InChIKeyHVDDJVICMSYNIS-UHFFFAOYSA-N
XLogP3.98
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.48
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-cyclopropylsulfonyl-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-cyclopropylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide (CID 129205148) is 2-acetyl-5-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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-cyclopropylsulfonyl-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)C3CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-acetyl-5-cyclopropylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is HVDDJVICMSYNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N2O5S/c1-12(32)31-11-13-10-17(37(35,36)16-6-7-16)8-9-18(13)19(31)20(33)30-15-4-2-14(3-5-15)21(34,22(24,25)26)23(27,28)29/h2-5,8-10,16,19,34H,6-7,11H2,1H3,(H,30,33).
What are the key properties of 2-acetyl-5-cyclopropylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide?
2-acetyl-5-cyclopropylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 550.48 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-5-cyclopropylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 129205148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).