(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3,5-dimethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2-methylprop-2-enoic acid

C26H27F6NO5S — CID 135356442

IUPAC(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3,5-dimethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(F)c([C@H]2c3ccc(OS(=O)(=O)C(F)(F)F)c(C)c3C[C@H](C)N2CC(C)(C)F)c(F)c1)C(=O)O
InChIInChI=1S/C26H27F6NO5S/c1-13(24(34)35)8-16-10-19(27)22(20(28)11-16)23-17-6-7-21(38-39(36,37)26(30,31)32)15(3)18(17)9-14(2)33(23)12-25(4,5)29/h6-8,10-11,14,23H,9,12H2,1-5H3,(H,34,35)/b13-8+/t14-,23+/m0/s1
InChIKeyLFGBMXYHMSVEJP-JMPQDATISA-N
MW579.56 g/mol
LogP6.07
Rot. Bonds7

About (E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3,5-dimethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2-methylprop-2-enoic acid

(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3,5-dimethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 135356442) has the molecular formula C26H27F6NO5S and a molecular weight of 579.56 g/mol. Its IUPAC name is (E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3,5-dimethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3,5-dimethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2-methylprop-2-enoic acid
PubChem CID135356442
Molecular FormulaC26H27F6NO5S
Molecular Weight579.56 g/mol
Exact Mass579.15
IUPAC Name(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3,5-dimethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cc(F)c([C@H]2c3ccc(OS(=O)(=O)C(F)(F)F)c(C)c3C[C@H](C)N2CC(C)(C)F)c(F)c1)C(=O)O
InChIInChI=1S/C26H27F6NO5S/c1-13(24(34)35)8-16-10-19(27)22(20(28)11-16)23-17-6-7-21(38-39(36,37)26(30,31)32)15(3)18(17)9-14(2)33(23)12-25(4,5)29/h6-8,10-11,14,23H,9,12H2,1-5H3,(H,34,35)/b13-8+/t14-,23+/m0/s1
InChIKeyLFGBMXYHMSVEJP-JMPQDATISA-N
XLogP6.07
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.56
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3,5-dimethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3,5-dimethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2-methylprop-2-enoic acid (CID 135356442) is (E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3,5-dimethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3,5-dimethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3,5-dimethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2-methylprop-2-enoic acid is C/C(=C\c1cc(F)c([C@H]2c3ccc(OS(=O)(=O)C(F)(F)F)c(C)c3C[C@H](C)N2CC(C)(C)F)c(F)c1)C(=O)O.
What is the InChIKey of (E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3,5-dimethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is LFGBMXYHMSVEJP-JMPQDATISA-N. The full InChI is InChI=1S/C26H27F6NO5S/c1-13(24(34)35)8-16-10-19(27)22(20(28)11-16)23-17-6-7-21(38-39(36,37)26(30,31)32)15(3)18(17)9-14(2)33(23)12-25(4,5)29/h6-8,10-11,14,23H,9,12H2,1-5H3,(H,34,35)/b13-8+/t14-,23+/m0/s1.
What are the key properties of (E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3,5-dimethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3,5-dimethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 579.56 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-difluoro-4-[(1R,3S)-2-(2-fluoro-2-methylpropyl)-3,5-dimethyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 135356442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).