6-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]hexyl 4-methylbenzenesulfonate

C36H42F3NO4S — CID 160512085

IUPAC6-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]hexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCOc2cc(F)c([C@@H]3C4=C(C[C@@H](C)N3CC(C)(C)F)c3ccccc3C4)c(F)c2)cc1
InChIInChI=1S/C36H42F3NO4S/c1-24-13-15-28(16-14-24)45(41,42)44-18-10-6-5-9-17-43-27-21-32(37)34(33(38)22-27)35-31-20-26-11-7-8-12-29(26)30(31)19-25(2)40(35)23-36(3,4)39/h7-8,11-16,21-22,25,35H,5-6,9-10,17-20,23H2,1-4H3/t25-,35+/m1/s1
InChIKeyQTEGGYPDWYDSIG-FEERPNRMSA-N
MW641.80 g/mol
LogP8.51
Rot. Bonds13

About 6-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]hexyl 4-methylbenzenesulfonate

6-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]hexyl 4-methylbenzenesulfonate (PubChem CID 160512085) has the molecular formula C36H42F3NO4S and a molecular weight of 641.80 g/mol. Its IUPAC name is 6-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]hexyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name6-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]hexyl 4-methylbenzenesulfonate
PubChem CID160512085
Molecular FormulaC36H42F3NO4S
Molecular Weight641.80 g/mol
Exact Mass641.28
IUPAC Name6-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]hexyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCCCCOc2cc(F)c([C@@H]3C4=C(C[C@@H](C)N3CC(C)(C)F)c3ccccc3C4)c(F)c2)cc1
InChIInChI=1S/C36H42F3NO4S/c1-24-13-15-28(16-14-24)45(41,42)44-18-10-6-5-9-17-43-27-21-32(37)34(33(38)22-27)35-31-20-26-11-7-8-12-29(26)30(31)19-25(2)40(35)23-36(3,4)39/h7-8,11-16,21-22,25,35H,5-6,9-10,17-20,23H2,1-4H3/t25-,35+/m1/s1
InChIKeyQTEGGYPDWYDSIG-FEERPNRMSA-N
XLogP8.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.80
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]hexyl 4-methylbenzenesulfonate?
The IUPAC name of 6-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]hexyl 4-methylbenzenesulfonate (CID 160512085) is 6-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]hexyl 4-methylbenzenesulfonate.
What is the SMILES notation for 6-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]hexyl 4-methylbenzenesulfonate?
The canonical SMILES for 6-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]hexyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCCCCOc2cc(F)c([C@@H]3C4=C(C[C@@H](C)N3CC(C)(C)F)c3ccccc3C4)c(F)c2)cc1.
What is the InChIKey of 6-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]hexyl 4-methylbenzenesulfonate?
The InChIKey is QTEGGYPDWYDSIG-FEERPNRMSA-N. The full InChI is InChI=1S/C36H42F3NO4S/c1-24-13-15-28(16-14-24)45(41,42)44-18-10-6-5-9-17-43-27-21-32(37)34(33(38)22-27)35-31-20-26-11-7-8-12-29(26)30(31)19-25(2)40(35)23-36(3,4)39/h7-8,11-16,21-22,25,35H,5-6,9-10,17-20,23H2,1-4H3/t25-,35+/m1/s1.
What are the key properties of 6-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]hexyl 4-methylbenzenesulfonate?
6-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]hexyl 4-methylbenzenesulfonate has a molecular weight of 641.80 g/mol, XLogP of 8.51, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-difluoro-4-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydroindeno[2,1-c]pyridin-1-yl]phenoxy]hexyl 4-methylbenzenesulfonate is sourced from PubChem (CID 160512085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).