9H-fluoren-9-yl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methoxyethylsulfonyl)-3-methylisoindole-2-carboxylate

C36H28F6N2O7S — CID 175156474

IUPAC9H-fluoren-9-yl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methoxyethylsulfonyl)-3-methylisoindole-2-carboxylate
SMILESCOCCS(=O)(=O)c1ccc2c(C(=O)Nc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)n(C(=O)OC3c4ccccc4-c4ccccc43)c(C)c2c1
InChIInChI=1S/C36H28F6N2O7S/c1-20-29-19-23(52(48,49)18-17-50-2)15-16-26(29)30(32(45)43-22-13-11-21(12-14-22)34(47,35(37,38)39)36(40,41)42)44(20)33(46)51-31-27-9-5-3-7-24(27)25-8-4-6-10-28(25)31/h3-16,19,31,47H,17-18H2,1-2H3,(H,43,45)
InChIKeyGHMJXOHWHBCBNS-UHFFFAOYSA-N
MW746.68 g/mol
LogP7.69
Rot. Bonds8

About 9H-fluoren-9-yl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methoxyethylsulfonyl)-3-methylisoindole-2-carboxylate

9H-fluoren-9-yl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methoxyethylsulfonyl)-3-methylisoindole-2-carboxylate (PubChem CID 175156474) has the molecular formula C36H28F6N2O7S and a molecular weight of 746.68 g/mol. Its IUPAC name is 9H-fluoren-9-yl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methoxyethylsulfonyl)-3-methylisoindole-2-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-yl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methoxyethylsulfonyl)-3-methylisoindole-2-carboxylate
PubChem CID175156474
Molecular FormulaC36H28F6N2O7S
Molecular Weight746.68 g/mol
Exact Mass746.15
IUPAC Name9H-fluoren-9-yl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methoxyethylsulfonyl)-3-methylisoindole-2-carboxylate
SMILESCOCCS(=O)(=O)c1ccc2c(C(=O)Nc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)n(C(=O)OC3c4ccccc4-c4ccccc43)c(C)c2c1
InChIInChI=1S/C36H28F6N2O7S/c1-20-29-19-23(52(48,49)18-17-50-2)15-16-26(29)30(32(45)43-22-13-11-21(12-14-22)34(47,35(37,38)39)36(40,41)42)44(20)33(46)51-31-27-9-5-3-7-24(27)25-8-4-6-10-28(25)31/h3-16,19,31,47H,17-18H2,1-2H3,(H,43,45)
InChIKeyGHMJXOHWHBCBNS-UHFFFAOYSA-N
XLogP7.69
TPSA123.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.68
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9H-fluoren-9-yl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methoxyethylsulfonyl)-3-methylisoindole-2-carboxylate with MolForge

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Related Compounds

2-(9H-fluoren-9-yl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-1-methyl-3H-isoindole-1-carboxamide
CID 159146755
2-acetyl-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-methylsulfonylisoindole-1-carboxamide
CID 175163696
2-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5-(2-methoxyethylsulfonyl)-2-N-methyl-1,3-dihydroisoindole-1,2-dicarboxamide
CID 146623828
9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
CID 129224389
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-methoxybenzamide
CID 1188387
9H-fluoren-9-ylmethyl 5-(cyclopropylmethylsulfonyl)-1-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
CID 129224380
3-(9H-fluoren-9-yl)-3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-6-methylsulfonyl-1H-isoindole-2-carboxylic acid
CID 129205315
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
9H-fluoren-9-ylmethyl 5-ethylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]oxy-1,3-dihydroisoindole-2-carboxylate
CID 167567210
(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
methyl (2S)-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-3-phenylpropanoate;sulfuric acid
CID 159507354
N-(4-chloro-3-pyridin-2-ylphenyl)-4-(2-methoxyethylsulfonyl)benzamide
CID 58614690

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-yl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methoxyethylsulfonyl)-3-methylisoindole-2-carboxylate?
The IUPAC name of 9H-fluoren-9-yl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methoxyethylsulfonyl)-3-methylisoindole-2-carboxylate (CID 175156474) is 9H-fluoren-9-yl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methoxyethylsulfonyl)-3-methylisoindole-2-carboxylate.
What is the SMILES notation for 9H-fluoren-9-yl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methoxyethylsulfonyl)-3-methylisoindole-2-carboxylate?
The canonical SMILES for 9H-fluoren-9-yl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methoxyethylsulfonyl)-3-methylisoindole-2-carboxylate is COCCS(=O)(=O)c1ccc2c(C(=O)Nc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)n(C(=O)OC3c4ccccc4-c4ccccc43)c(C)c2c1.
What is the InChIKey of 9H-fluoren-9-yl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methoxyethylsulfonyl)-3-methylisoindole-2-carboxylate?
The InChIKey is GHMJXOHWHBCBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F6N2O7S/c1-20-29-19-23(52(48,49)18-17-50-2)15-16-26(29)30(32(45)43-22-13-11-21(12-14-22)34(47,35(37,38)39)36(40,41)42)44(20)33(46)51-31-27-9-5-3-7-24(27)25-8-4-6-10-28(25)31/h3-16,19,31,47H,17-18H2,1-2H3,(H,43,45).
What are the key properties of 9H-fluoren-9-yl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methoxyethylsulfonyl)-3-methylisoindole-2-carboxylate?
9H-fluoren-9-yl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methoxyethylsulfonyl)-3-methylisoindole-2-carboxylate has a molecular weight of 746.68 g/mol, XLogP of 7.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-yl 1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-(2-methoxyethylsulfonyl)-3-methylisoindole-2-carboxylate is sourced from PubChem (CID 175156474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).