[(5S,6S)-5-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy-tri(propan-2-yl)silane

C37H48F3NO2Si — CID 140785161

IUPAC[(5S,6S)-5-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1c(F)cc(OCCN2CC(CF)C2)cc1F)(C(C)C)C(C)C
InChIInChI=1S/C37H48F3NO2Si/c1-24(2)44(25(3)4,26(5)6)43-30-13-15-33-29(18-30)12-14-32(28-10-8-7-9-11-28)36(33)37-34(39)19-31(20-35(37)40)42-17-16-41-22-27(21-38)23-41/h7-11,13,15,18-20,24-27,32,36H,12,14,16-17,21-23H2,1-6H3/t32-,36+/m1/s1
InChIKeyCAOJLHCZXLACMQ-KUFVUHJUSA-N
MW623.88 g/mol
LogP9.66
Rot. Bonds12

About [(5S,6S)-5-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy-tri(propan-2-yl)silane

[(5S,6S)-5-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy-tri(propan-2-yl)silane (PubChem CID 140785161) has the molecular formula C37H48F3NO2Si and a molecular weight of 623.88 g/mol. Its IUPAC name is [(5S,6S)-5-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(5S,6S)-5-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy-tri(propan-2-yl)silane
PubChem CID140785161
Molecular FormulaC37H48F3NO2Si
Molecular Weight623.88 g/mol
Exact Mass623.34
IUPAC Name[(5S,6S)-5-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1c(F)cc(OCCN2CC(CF)C2)cc1F)(C(C)C)C(C)C
InChIInChI=1S/C37H48F3NO2Si/c1-24(2)44(25(3)4,26(5)6)43-30-13-15-33-29(18-30)12-14-32(28-10-8-7-9-11-28)36(33)37-34(39)19-31(20-35(37)40)42-17-16-41-22-27(21-38)23-41/h7-11,13,15,18-20,24-27,32,36H,12,14,16-17,21-23H2,1-6H3/t32-,36+/m1/s1
InChIKeyCAOJLHCZXLACMQ-KUFVUHJUSA-N
XLogP9.66
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.88
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[(1R,2R)-6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine
CID 12018054
[(5R,6S)-5-[4-[2-[3-(difluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxysulfanyl-diiodophosphane
CID 129126363
(7R,8S)-8-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-methyl-5,6,7,8-tetrahydronaphthalen-1-ol
CID 129145047
(5S,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 10527520
5-[(1S,2S)-6-methoxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(2-pyrrolidin-1-ylethoxy)pyridine
CID 15388802
methoxymethane;1-[2-[4-[(1R,2S)-2-phenyl-6-(trioxidanylsulfanyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]pyrrolidine
CID 159136523
(5R)-6-phenyl-5-[4-(2-piperazin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 155031736
(2S,3S)-2,3-dihydroxy-4-oxo-4-[[(5R,6S)-5-phenyl-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]butanoic acid
CID 90964398
bromomethane;chloromethane;ethane;1-[4-(4-methylpentoxy)phenyl]-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene
CID 142368175
(5R,6S)-5-[4-[2-(1-hydroxypyrrolidin-1-ium-1-yl)ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol;(5R,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 159186337
[5-[4-[3-(2,2-dimethoxyethyl)azetidin-1-yl]-5-fluoro-2-methoxyphenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl] hypofluorite
CID 170728892
(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410549

Frequently Asked Questions

What is the IUPAC name of [(5S,6S)-5-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(5S,6S)-5-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy-tri(propan-2-yl)silane (CID 140785161) is [(5S,6S)-5-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(5S,6S)-5-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(5S,6S)-5-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy-tri(propan-2-yl)silane is CC(C)[Si](Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1c(F)cc(OCCN2CC(CF)C2)cc1F)(C(C)C)C(C)C.
What is the InChIKey of [(5S,6S)-5-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is CAOJLHCZXLACMQ-KUFVUHJUSA-N. The full InChI is InChI=1S/C37H48F3NO2Si/c1-24(2)44(25(3)4,26(5)6)43-30-13-15-33-29(18-30)12-14-32(28-10-8-7-9-11-28)36(33)37-34(39)19-31(20-35(37)40)42-17-16-41-22-27(21-38)23-41/h7-11,13,15,18-20,24-27,32,36H,12,14,16-17,21-23H2,1-6H3/t32-,36+/m1/s1.
What are the key properties of [(5S,6S)-5-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy-tri(propan-2-yl)silane?
[(5S,6S)-5-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 623.88 g/mol, XLogP of 9.66, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-5-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 140785161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).