[5-methylsulfonyl-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone;5-(oxan-4-yl)-2,3-dihydro-1H-isoindole;hydrochloride

C37H43ClF4N2O6S — CID 159708079

IUPAC[5-methylsulfonyl-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone;5-(oxan-4-yl)-2,3-dihydro-1H-isoindole;hydrochloride
SMILESCS(=O)(=O)c1ccc(OCC(F)(F)C(F)F)c(C(=O)N2Cc3ccc(C4CCOCC4)cc3C2)c1.Cl.c1cc2c(cc1C1CCOCC1)CNC2
InChIInChI=1S/C24H25F4NO5S.C13H17NO.ClH/c1-35(31,32)19-4-5-21(34-14-24(27,28)23(25)26)20(11-19)22(30)29-12-17-3-2-16(10-18(17)13-29)15-6-8-33-9-7-15;1-2-12-8-14-9-13(12)7-11(1)10-3-5-15-6-4-10;/h2-5,10-11,15,23H,6-9,12-14H2,1H3;1-2,7,10,14H,3-6,8-9H2;1H
InChIKeyMYMBCZWNXDQQIU-UHFFFAOYSA-N
MW755.27 g/mol
LogP7.02
Rot. Bonds8

About [5-methylsulfonyl-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone;5-(oxan-4-yl)-2,3-dihydro-1H-isoindole;hydrochloride

[5-methylsulfonyl-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone;5-(oxan-4-yl)-2,3-dihydro-1H-isoindole;hydrochloride (PubChem CID 159708079) has the molecular formula C37H43ClF4N2O6S and a molecular weight of 755.27 g/mol. Its IUPAC name is [5-methylsulfonyl-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone;5-(oxan-4-yl)-2,3-dihydro-1H-isoindole;hydrochloride.

Molecular Properties

Compound Name[5-methylsulfonyl-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone;5-(oxan-4-yl)-2,3-dihydro-1H-isoindole;hydrochloride
PubChem CID159708079
Molecular FormulaC37H43ClF4N2O6S
Molecular Weight755.27 g/mol
Exact Mass754.25
IUPAC Name[5-methylsulfonyl-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone;5-(oxan-4-yl)-2,3-dihydro-1H-isoindole;hydrochloride
SMILESCS(=O)(=O)c1ccc(OCC(F)(F)C(F)F)c(C(=O)N2Cc3ccc(C4CCOCC4)cc3C2)c1.Cl.c1cc2c(cc1C1CCOCC1)CNC2
InChIInChI=1S/C24H25F4NO5S.C13H17NO.ClH/c1-35(31,32)19-4-5-21(34-14-24(27,28)23(25)26)20(11-19)22(30)29-12-17-3-2-16(10-18(17)13-29)15-6-8-33-9-7-15;1-2-12-8-14-9-13(12)7-11(1)10-3-5-15-6-4-10;/h2-5,10-11,15,23H,6-9,12-14H2,1H3;1-2,7,10,14H,3-6,8-9H2;1H
InChIKeyMYMBCZWNXDQQIU-UHFFFAOYSA-N
XLogP7.02
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.27
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-methylsulfonyl-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone;5-(oxan-4-yl)-2,3-dihydro-1H-isoindole;hydrochloride?
The IUPAC name of [5-methylsulfonyl-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone;5-(oxan-4-yl)-2,3-dihydro-1H-isoindole;hydrochloride (CID 159708079) is [5-methylsulfonyl-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone;5-(oxan-4-yl)-2,3-dihydro-1H-isoindole;hydrochloride.
What is the SMILES notation for [5-methylsulfonyl-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone;5-(oxan-4-yl)-2,3-dihydro-1H-isoindole;hydrochloride?
The canonical SMILES for [5-methylsulfonyl-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone;5-(oxan-4-yl)-2,3-dihydro-1H-isoindole;hydrochloride is CS(=O)(=O)c1ccc(OCC(F)(F)C(F)F)c(C(=O)N2Cc3ccc(C4CCOCC4)cc3C2)c1.Cl.c1cc2c(cc1C1CCOCC1)CNC2.
What is the InChIKey of [5-methylsulfonyl-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone;5-(oxan-4-yl)-2,3-dihydro-1H-isoindole;hydrochloride?
The InChIKey is MYMBCZWNXDQQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4NO5S.C13H17NO.ClH/c1-35(31,32)19-4-5-21(34-14-24(27,28)23(25)26)20(11-19)22(30)29-12-17-3-2-16(10-18(17)13-29)15-6-8-33-9-7-15;1-2-12-8-14-9-13(12)7-11(1)10-3-5-15-6-4-10;/h2-5,10-11,15,23H,6-9,12-14H2,1H3;1-2,7,10,14H,3-6,8-9H2;1H.
What are the key properties of [5-methylsulfonyl-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone;5-(oxan-4-yl)-2,3-dihydro-1H-isoindole;hydrochloride?
[5-methylsulfonyl-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone;5-(oxan-4-yl)-2,3-dihydro-1H-isoindole;hydrochloride has a molecular weight of 755.27 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methylsulfonyl-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-[5-(oxan-4-yl)-1,3-dihydroisoindol-2-yl]methanone;5-(oxan-4-yl)-2,3-dihydro-1H-isoindole;hydrochloride is sourced from PubChem (CID 159708079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).