4-[[(2R)-2-[(5R)-5-fluoro-6-hydroxy-6-methyl-2-oxoheptyl]-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile

C27H27F7N2O5S — CID 148534909

IUPAC4-[[(2R)-2-[(5R)-5-fluoro-6-hydroxy-6-methyl-2-oxoheptyl]-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile
SMILESCC(C)(O)[C@H](F)CCC(=O)C[C@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C27H27F7N2O5S/c1-24(2,38)23(28)12-8-20(37)14-19-7-5-17-13-18(25(39,26(29,30)31)27(32,33)34)6-11-22(17)36(19)42(40,41)21-9-3-16(15-35)4-10-21/h3-4,6,9-11,13,19,23,38-39H,5,7-8,12,14H2,1-2H3/t19-,23-/m1/s1
InChIKeyMQZUTELVHJYHIU-AUSIDOKSSA-N
MW624.58 g/mol
LogP5.23
Rot. Bonds9

About 4-[[(2R)-2-[(5R)-5-fluoro-6-hydroxy-6-methyl-2-oxoheptyl]-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile

4-[[(2R)-2-[(5R)-5-fluoro-6-hydroxy-6-methyl-2-oxoheptyl]-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile (PubChem CID 148534909) has the molecular formula C27H27F7N2O5S and a molecular weight of 624.58 g/mol. Its IUPAC name is 4-[[(2R)-2-[(5R)-5-fluoro-6-hydroxy-6-methyl-2-oxoheptyl]-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2R)-2-[(5R)-5-fluoro-6-hydroxy-6-methyl-2-oxoheptyl]-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile
PubChem CID148534909
Molecular FormulaC27H27F7N2O5S
Molecular Weight624.58 g/mol
Exact Mass624.15
IUPAC Name4-[[(2R)-2-[(5R)-5-fluoro-6-hydroxy-6-methyl-2-oxoheptyl]-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile
SMILESCC(C)(O)[C@H](F)CCC(=O)C[C@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C27H27F7N2O5S/c1-24(2,38)23(28)12-8-20(37)14-19-7-5-17-13-18(25(39,26(29,30)31)27(32,33)34)6-11-22(17)36(19)42(40,41)21-9-3-16(15-35)4-10-21/h3-4,6,9-11,13,19,23,38-39H,5,7-8,12,14H2,1-2H3/t19-,23-/m1/s1
InChIKeyMQZUTELVHJYHIU-AUSIDOKSSA-N
XLogP5.23
TPSA118.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.58
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(2R)-2-[(5R)-5-fluoro-6-hydroxy-6-methyl-2-oxoheptyl]-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[(5R)-5-fluoro-6-hydroxy-6-methyl-2-oxoheptyl]-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-[[(2R)-2-[(5R)-5-fluoro-6-hydroxy-6-methyl-2-oxoheptyl]-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile (CID 148534909) is 4-[[(2R)-2-[(5R)-5-fluoro-6-hydroxy-6-methyl-2-oxoheptyl]-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-[[(2R)-2-[(5R)-5-fluoro-6-hydroxy-6-methyl-2-oxoheptyl]-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-[[(2R)-2-[(5R)-5-fluoro-6-hydroxy-6-methyl-2-oxoheptyl]-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile is CC(C)(O)[C@H](F)CCC(=O)C[C@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[[(2R)-2-[(5R)-5-fluoro-6-hydroxy-6-methyl-2-oxoheptyl]-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile?
The InChIKey is MQZUTELVHJYHIU-AUSIDOKSSA-N. The full InChI is InChI=1S/C27H27F7N2O5S/c1-24(2,38)23(28)12-8-20(37)14-19-7-5-17-13-18(25(39,26(29,30)31)27(32,33)34)6-11-22(17)36(19)42(40,41)21-9-3-16(15-35)4-10-21/h3-4,6,9-11,13,19,23,38-39H,5,7-8,12,14H2,1-2H3/t19-,23-/m1/s1.
What are the key properties of 4-[[(2R)-2-[(5R)-5-fluoro-6-hydroxy-6-methyl-2-oxoheptyl]-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile?
4-[[(2R)-2-[(5R)-5-fluoro-6-hydroxy-6-methyl-2-oxoheptyl]-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile has a molecular weight of 624.58 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[(5R)-5-fluoro-6-hydroxy-6-methyl-2-oxoheptyl]-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 148534909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).