tert-butyl-[2-cyclopentyl-4-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methoxymethyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-yl]oxy-dimethylsilane

C38H46F5NO2Si — CID 20586664

IUPACtert-butyl-[2-cyclopentyl-4-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methoxymethyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-yl]oxy-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1CC2(CCC2)Cc2nc(C3CCCC3)c(COCc3cccc(C(F)(F)F)c3)c(-c3ccc(F)cc3F)c21
InChIInChI=1S/C38H46F5NO2Si/c1-36(2,3)47(4,5)46-32-21-37(16-9-17-37)20-31-34(32)33(28-15-14-27(39)19-30(28)40)29(35(44-31)25-11-6-7-12-25)23-45-22-24-10-8-13-26(18-24)38(41,42)43/h8,10,13-15,18-19,25,32H,6-7,9,11-12,16-17,20-23H2,1-5H3
InChIKeySIMMDQQSQUHDLS-UHFFFAOYSA-N
MW671.87 g/mol
LogP11.60
Rot. Bonds8

About tert-butyl-[2-cyclopentyl-4-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methoxymethyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-yl]oxy-dimethylsilane

tert-butyl-[2-cyclopentyl-4-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methoxymethyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-yl]oxy-dimethylsilane (PubChem CID 20586664) has the molecular formula C38H46F5NO2Si and a molecular weight of 671.87 g/mol. Its IUPAC name is tert-butyl-[2-cyclopentyl-4-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methoxymethyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-cyclopentyl-4-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methoxymethyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-yl]oxy-dimethylsilane
PubChem CID20586664
Molecular FormulaC38H46F5NO2Si
Molecular Weight671.87 g/mol
Exact Mass671.32
IUPAC Nametert-butyl-[2-cyclopentyl-4-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methoxymethyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-yl]oxy-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1CC2(CCC2)Cc2nc(C3CCCC3)c(COCc3cccc(C(F)(F)F)c3)c(-c3ccc(F)cc3F)c21
InChIInChI=1S/C38H46F5NO2Si/c1-36(2,3)47(4,5)46-32-21-37(16-9-17-37)20-31-34(32)33(28-15-14-27(39)19-30(28)40)29(35(44-31)25-11-6-7-12-25)23-45-22-24-10-8-13-26(18-24)38(41,42)43/h8,10,13-15,18-19,25,32H,6-7,9,11-12,16-17,20-23H2,1-5H3
InChIKeySIMMDQQSQUHDLS-UHFFFAOYSA-N
XLogP11.60
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.87
LogP ≤ 511.60
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

trans-4-Cyclohexyl-2-cyclopentyl-3-(hydroxy(4-(trifluoromethyl)phenyl)methyl)-7,7-dimethyl-5,6,7,8-tetrahydroquinolin-5-ol
CID 46880362
(5S)-4-cyclohexyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
CID 46880363
(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
CID 46880406
CID 53469394
CID 53469394
tert-butyl-[[(1R,2R,9S,11S)-6-fluoro-14,14-dimethyl-5-naphthalen-2-yl-10-oxa-4-azapentacyclo[7.6.1.01,11.02,11.03,8]hexadeca-3,5,7-trien-13-yl]oxy]-dimethylsilane
CID 135044742
2-cyclopentyl-4-(4-fluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methoxymethyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
CID 9915228
2-cyclopentyl-4-(4-fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methoxymethyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
CID 9937095
[5-(Tert-butyldimethylsilanyloxy)-2-cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-5,6,7, 8-tetrahydroquinolin-3-yl]-(4-trifluoromethylphenyl)-methanol
CID 10145895
(5S)-4-(4-fluorophenyl)-3-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
CID 10185326
5-(tert-Butyldimethylsilanyloxy)-2-cyclopentyl-4-(4-fluorophenyl)-3-[fluoro-(4-trifluoromethylphenyl)-methyl]-7,7-dimethyl-5,6,7,8-tetrahydroquinoline
CID 10282769
2-Cyclopentyl-4-(4-fluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methoxymethyl]-5,6,7,8-tetrahydroquinolin-5-ol
CID 15391908
2-Cyclopentyl-4-(4-fluorophenyl)-3-[[4-(trifluoromethyl)phenyl]methoxymethyl]-5,6,7,8-tetrahydroquinolin-5-ol
CID 15391909

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-cyclopentyl-4-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methoxymethyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[2-cyclopentyl-4-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methoxymethyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-yl]oxy-dimethylsilane (CID 20586664) is tert-butyl-[2-cyclopentyl-4-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methoxymethyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-cyclopentyl-4-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methoxymethyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[2-cyclopentyl-4-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methoxymethyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-yl]oxy-dimethylsilane is CC(C)(C)[Si](C)(C)OC1CC2(CCC2)Cc2nc(C3CCCC3)c(COCc3cccc(C(F)(F)F)c3)c(-c3ccc(F)cc3F)c21.
What is the InChIKey of tert-butyl-[2-cyclopentyl-4-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methoxymethyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-yl]oxy-dimethylsilane?
The InChIKey is SIMMDQQSQUHDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F5NO2Si/c1-36(2,3)47(4,5)46-32-21-37(16-9-17-37)20-31-34(32)33(28-15-14-27(39)19-30(28)40)29(35(44-31)25-11-6-7-12-25)23-45-22-24-10-8-13-26(18-24)38(41,42)43/h8,10,13-15,18-19,25,32H,6-7,9,11-12,16-17,20-23H2,1-5H3.
What are the key properties of tert-butyl-[2-cyclopentyl-4-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methoxymethyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-yl]oxy-dimethylsilane?
tert-butyl-[2-cyclopentyl-4-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methoxymethyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-yl]oxy-dimethylsilane has a molecular weight of 671.87 g/mol, XLogP of 11.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-cyclopentyl-4-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methoxymethyl]spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-yl]oxy-dimethylsilane is sourced from PubChem (CID 20586664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).