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

C24H26F6N2O4S — CID 152722818

IUPACN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3-methylbutyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
SMILESCC(C)CCN1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C24H26F6N2O4S/c1-14(2)10-11-32-13-15-12-18(37(3,35)36)8-9-19(15)20(32)21(33)31-17-6-4-16(5-7-17)22(34,23(25,26)27)24(28,29)30/h4-9,12,14,20,34H,10-11,13H2,1-3H3,(H,31,33)
InChIKeyZVZAWXSQRXYHDP-UHFFFAOYSA-N
MW552.54 g/mol
LogP4.94
Rot. Bonds7

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

N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3-methylbutyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide (PubChem CID 152722818) has the molecular formula C24H26F6N2O4S and a molecular weight of 552.54 g/mol. Its IUPAC name is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3-methylbutyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3-methylbutyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
PubChem CID152722818
Molecular FormulaC24H26F6N2O4S
Molecular Weight552.54 g/mol
Exact Mass552.15
IUPAC NameN-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3-methylbutyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
SMILESCC(C)CCN1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C24H26F6N2O4S/c1-14(2)10-11-32-13-15-12-18(37(3,35)36)8-9-19(15)20(32)21(33)31-17-6-4-16(5-7-17)22(34,23(25,26)27)24(28,29)30/h4-9,12,14,20,34H,10-11,13H2,1-3H3,(H,31,33)
InChIKeyZVZAWXSQRXYHDP-UHFFFAOYSA-N
XLogP4.94
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.54
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetyl-N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
CID 166846821
1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methylpropylsulfonyl)-1,3-dihydroisoindole-2-carboxylic acid
CID 129205269
benzyl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
CID 135188626
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(2-hydroxyacetyl)-5-(methylsulfamoyl)-1,3-dihydroisoindole-1-carboxamide
CID 129205401
2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 129224486
2-(1-fluorocyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 129224500
(1S)-2-acetyl-6-ethylsulfonyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 157046300
5-[(1-fluorocyclopropyl)methylsulfonyl]-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylic acid
CID 129205408
5-methylsulfonyl-2-(oxetane-2-carbonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 129224457
1-[[4-[4-(cyclopropylamino)-1,1,1-trifluoro-4-oxo-2-(trifluoromethyl)butan-2-yl]phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylic acid
CID 146473813
2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-pyrrolidin-1-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 153079091
2-(1-methoxycyclopentanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 129224488

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3-methylbutyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3-methylbutyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide (CID 152722818) is N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3-methylbutyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3-methylbutyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3-methylbutyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide is CC(C)CCN1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3-methylbutyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is ZVZAWXSQRXYHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N2O4S/c1-14(2)10-11-32-13-15-12-18(37(3,35)36)8-9-19(15)20(32)21(33)31-17-6-4-16(5-7-17)22(34,23(25,26)27)24(28,29)30/h4-9,12,14,20,34H,10-11,13H2,1-3H3,(H,31,33).
What are the key properties of N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3-methylbutyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3-methylbutyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 552.54 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(3-methylbutyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 152722818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).