tert-butyl-[[(1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]oxy]-dimethylsilane

C37H45F5OSi — CID 15859792

IUPACtert-butyl-[[(1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]oxy]-dimethylsilane
SMILESCC1(C)Cc2cc(C3CCCC3)c(C(F)c3ccc(C(F)(F)F)cc3)c(-c3ccc(F)cc3)c2[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C37H45F5OSi/c1-35(2,3)44(6,7)43-30-22-36(4,5)21-26-20-29(23-10-8-9-11-23)33(32(31(26)30)24-14-18-28(38)19-15-24)34(39)25-12-16-27(17-13-25)37(40,41)42/h12-20,23,30,34H,8-11,21-22H2,1-7H3/t30-,34?/m0/s1
InChIKeySWRLMZKXYYRGOC-LUWJBUJKSA-N
MW628.84 g/mol
LogP12.26
Rot. Bonds6

About tert-butyl-[[(1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]oxy]-dimethylsilane

tert-butyl-[[(1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]oxy]-dimethylsilane (PubChem CID 15859792) has the molecular formula C37H45F5OSi and a molecular weight of 628.84 g/mol. Its IUPAC name is tert-butyl-[[(1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]oxy]-dimethylsilane
PubChem CID15859792
Molecular FormulaC37H45F5OSi
Molecular Weight628.84 g/mol
Exact Mass628.32
IUPAC Nametert-butyl-[[(1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]oxy]-dimethylsilane
SMILESCC1(C)Cc2cc(C3CCCC3)c(C(F)c3ccc(C(F)(F)F)cc3)c(-c3ccc(F)cc3)c2[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C37H45F5OSi/c1-35(2,3)44(6,7)43-30-22-36(4,5)21-26-20-29(23-10-8-9-11-23)33(32(31(26)30)24-14-18-28(38)19-15-24)34(39)25-12-16-27(17-13-25)37(40,41)42/h12-20,23,30,34H,8-11,21-22H2,1-7H3/t30-,34?/m0/s1
InChIKeySWRLMZKXYYRGOC-LUWJBUJKSA-N
XLogP12.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.84
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]oxy]-dimethylsilane (CID 15859792) is tert-butyl-[[(1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]oxy]-dimethylsilane is CC1(C)Cc2cc(C3CCCC3)c(C(F)c3ccc(C(F)(F)F)cc3)c(-c3ccc(F)cc3)c2[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of tert-butyl-[[(1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]oxy]-dimethylsilane?
The InChIKey is SWRLMZKXYYRGOC-LUWJBUJKSA-N. The full InChI is InChI=1S/C37H45F5OSi/c1-35(2,3)44(6,7)43-30-22-36(4,5)21-26-20-29(23-10-8-9-11-23)33(32(31(26)30)24-14-18-28(38)19-15-24)34(39)25-12-16-27(17-13-25)37(40,41)42/h12-20,23,30,34H,8-11,21-22H2,1-7H3/t30-,34?/m0/s1.
What are the key properties of tert-butyl-[[(1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]oxy]-dimethylsilane?
tert-butyl-[[(1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]oxy]-dimethylsilane has a molecular weight of 628.84 g/mol, XLogP of 12.26, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1S)-6-cyclopentyl-8-(4-fluorophenyl)-7-[fluoro-[4-(trifluoromethyl)phenyl]methyl]-3,3-dimethyl-2,4-dihydro-1H-naphthalen-1-yl]oxy]-dimethylsilane is sourced from PubChem (CID 15859792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).