5-(cyclopropylmethylsulfonyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxolane-3-carbonyl)-1,3-dihydroisoindole-1-carboxamide

C27H26F6N2O6S — CID 129205444

IUPAC5-(cyclopropylmethylsulfonyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxolane-3-carbonyl)-1,3-dihydroisoindole-1-carboxamide
SMILESO=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C1c2ccc(S(=O)(=O)CC3CC3)cc2CN1C(=O)C1CCOC1
InChIInChI=1S/C27H26F6N2O6S/c28-26(29,30)25(38,27(31,32)33)18-3-5-19(6-4-18)34-23(36)22-21-8-7-20(42(39,40)14-15-1-2-15)11-17(21)12-35(22)24(37)16-9-10-41-13-16/h3-8,11,15-16,22,38H,1-2,9-10,12-14H2,(H,34,36)
InChIKeyUJNUAIFOUAXMJO-UHFFFAOYSA-N
MW620.57 g/mol
LogP4.24
Rot. Bonds7

About 5-(cyclopropylmethylsulfonyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxolane-3-carbonyl)-1,3-dihydroisoindole-1-carboxamide

5-(cyclopropylmethylsulfonyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxolane-3-carbonyl)-1,3-dihydroisoindole-1-carboxamide (PubChem CID 129205444) has the molecular formula C27H26F6N2O6S and a molecular weight of 620.57 g/mol. Its IUPAC name is 5-(cyclopropylmethylsulfonyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxolane-3-carbonyl)-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name5-(cyclopropylmethylsulfonyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxolane-3-carbonyl)-1,3-dihydroisoindole-1-carboxamide
PubChem CID129205444
Molecular FormulaC27H26F6N2O6S
Molecular Weight620.57 g/mol
Exact Mass620.14
IUPAC Name5-(cyclopropylmethylsulfonyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxolane-3-carbonyl)-1,3-dihydroisoindole-1-carboxamide
SMILESO=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C1c2ccc(S(=O)(=O)CC3CC3)cc2CN1C(=O)C1CCOC1
InChIInChI=1S/C27H26F6N2O6S/c28-26(29,30)25(38,27(31,32)33)18-3-5-19(6-4-18)34-23(36)22-21-8-7-20(42(39,40)14-15-1-2-15)11-17(21)12-35(22)24(37)16-9-10-41-13-16/h3-8,11,15-16,22,38H,1-2,9-10,12-14H2,(H,34,36)
InChIKeyUJNUAIFOUAXMJO-UHFFFAOYSA-N
XLogP4.24
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.57
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(cyclopropylmethylsulfonyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxolane-3-carbonyl)-1,3-dihydroisoindole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropylmethylsulfonyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxolane-3-carbonyl)-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of 5-(cyclopropylmethylsulfonyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxolane-3-carbonyl)-1,3-dihydroisoindole-1-carboxamide (CID 129205444) is 5-(cyclopropylmethylsulfonyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxolane-3-carbonyl)-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for 5-(cyclopropylmethylsulfonyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxolane-3-carbonyl)-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for 5-(cyclopropylmethylsulfonyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxolane-3-carbonyl)-1,3-dihydroisoindole-1-carboxamide is O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)C1c2ccc(S(=O)(=O)CC3CC3)cc2CN1C(=O)C1CCOC1.
What is the InChIKey of 5-(cyclopropylmethylsulfonyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxolane-3-carbonyl)-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is UJNUAIFOUAXMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6N2O6S/c28-26(29,30)25(38,27(31,32)33)18-3-5-19(6-4-18)34-23(36)22-21-8-7-20(42(39,40)14-15-1-2-15)11-17(21)12-35(22)24(37)16-9-10-41-13-16/h3-8,11,15-16,22,38H,1-2,9-10,12-14H2,(H,34,36).
What are the key properties of 5-(cyclopropylmethylsulfonyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxolane-3-carbonyl)-1,3-dihydroisoindole-1-carboxamide?
5-(cyclopropylmethylsulfonyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxolane-3-carbonyl)-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 620.57 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethylsulfonyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(oxolane-3-carbonyl)-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 129205444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).