methyl 2-[(2S,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetate

C30H42F3NO2Si — CID 90993881

IUPACmethyl 2-[(2S,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetate
SMILESCOC(=O)C[C@H]1CCN([C@H](CCC(C)C)c2ccc(C(F)(F)F)cc2)[C@H](c2ccc([Si](C)(C)C)cc2)C1
InChIInChI=1S/C30H42F3NO2Si/c1-21(2)7-16-27(23-8-12-25(13-9-23)30(31,32)33)34-18-17-22(20-29(35)36-3)19-28(34)24-10-14-26(15-11-24)37(4,5)6/h8-15,21-22,27-28H,7,16-20H2,1-6H3/t22-,27+,28-/m0/s1
InChIKeyPZPMCISBJKXDRM-ZGOJTZKKSA-N
MW533.75 g/mol
LogP7.74
Rot. Bonds9

About methyl 2-[(2S,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetate

methyl 2-[(2S,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetate (PubChem CID 90993881) has the molecular formula C30H42F3NO2Si and a molecular weight of 533.75 g/mol. Its IUPAC name is methyl 2-[(2S,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetate
PubChem CID90993881
Molecular FormulaC30H42F3NO2Si
Molecular Weight533.75 g/mol
Exact Mass533.29
IUPAC Namemethyl 2-[(2S,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetate
SMILESCOC(=O)C[C@H]1CCN([C@H](CCC(C)C)c2ccc(C(F)(F)F)cc2)[C@H](c2ccc([Si](C)(C)C)cc2)C1
InChIInChI=1S/C30H42F3NO2Si/c1-21(2)7-16-27(23-8-12-25(13-9-23)30(31,32)33)34-18-17-22(20-29(35)36-3)19-28(34)24-10-14-26(15-11-24)37(4,5)6/h8-15,21-22,27-28H,7,16-20H2,1-6H3/t22-,27+,28-/m0/s1
InChIKeyPZPMCISBJKXDRM-ZGOJTZKKSA-N
XLogP7.74
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.75
LogP ≤ 57.74
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

2-[(2R,4S)-3,3-difluoro-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 24964342
2-[(2R,4S)-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]-1-[(3S)-6,6,6-trifluoro-1-trimethylsilylhexan-3-yl]piperidin-4-yl]acetic acid
CID 24964343
{(2R,4S)-1-[(1R)-4,4-dimethyl-1-(3,3,3-trifluoropropyl)pentyl]-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl}acetic acid
CID 24964696
2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201219
8-Benzyl-3-(4-fluoro-phenyl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester
CID 44297830
2-[(2S,3R)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]-1-(6,6,6-trifluoro-1-trimethylsilylhexan-3-yl)piperidin-3-yl]acetic acid
CID 46225361
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 8-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-, ethyl ester, (1R,2S,3S,5S)-
CID 57398645
2-[(2R,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 71458821
2-[(2S,4R)-1-[(1S)-4-methyl-1-[4-(trifluoromethyl)phenyl]pent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 71462341
methyl 2-[(2S,4R)-1-[(1S)-1-(4-chlorophenyl)-4-methylpent-2-ynyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 71449806
Methyl 2-exo-(8-benzyl-6,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl)acetate
CID 91800925
methyl 2-[(2S,4R)-1-[1-(4-chlorophenyl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 134820877

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[(2S,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetate (CID 90993881) is methyl 2-[(2S,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetate is COC(=O)C[C@H]1CCN([C@H](CCC(C)C)c2ccc(C(F)(F)F)cc2)[C@H](c2ccc([Si](C)(C)C)cc2)C1.
What is the InChIKey of methyl 2-[(2S,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetate?
The InChIKey is PZPMCISBJKXDRM-ZGOJTZKKSA-N. The full InChI is InChI=1S/C30H42F3NO2Si/c1-21(2)7-16-27(23-8-12-25(13-9-23)30(31,32)33)34-18-17-22(20-29(35)36-3)19-28(34)24-10-14-26(15-11-24)37(4,5)6/h8-15,21-22,27-28H,7,16-20H2,1-6H3/t22-,27+,28-/m0/s1.
What are the key properties of methyl 2-[(2S,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetate?
methyl 2-[(2S,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetate has a molecular weight of 533.75 g/mol, XLogP of 7.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4S)-1-[(1R)-4-methyl-1-[4-(trifluoromethyl)phenyl]pentyl]-2-(4-trimethylsilylphenyl)piperidin-4-yl]acetate is sourced from PubChem (CID 90993881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).