methyl 2-[(2S,4R)-1-[(5S)-2,2,8,8-tetramethylnon-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

C28H40F3NO2 — CID 59201204

IUPACmethyl 2-[(2S,4R)-1-[(5S)-2,2,8,8-tetramethylnon-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1CCN([C@H](C#CC(C)(C)C)CCC(C)(C)C)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C28H40F3NO2/c1-26(2,3)15-12-23(13-16-27(4,5)6)32-17-14-20(19-25(33)34-7)18-24(32)21-8-10-22(11-9-21)28(29,30)31/h8-11,20,23-24H,12,14-15,17-19H2,1-7H3/t20-,23+,24+/m1/s1
InChIKeyHQHACZGQXHLNLJ-QDSKXPNFSA-N
MW479.63 g/mol
LogP7.27
Rot. Bonds6

About methyl 2-[(2S,4R)-1-[(5S)-2,2,8,8-tetramethylnon-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

methyl 2-[(2S,4R)-1-[(5S)-2,2,8,8-tetramethylnon-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (PubChem CID 59201204) has the molecular formula C28H40F3NO2 and a molecular weight of 479.63 g/mol. Its IUPAC name is methyl 2-[(2S,4R)-1-[(5S)-2,2,8,8-tetramethylnon-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4R)-1-[(5S)-2,2,8,8-tetramethylnon-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
PubChem CID59201204
Molecular FormulaC28H40F3NO2
Molecular Weight479.63 g/mol
Exact Mass479.30
IUPAC Namemethyl 2-[(2S,4R)-1-[(5S)-2,2,8,8-tetramethylnon-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1CCN([C@H](C#CC(C)(C)C)CCC(C)(C)C)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C28H40F3NO2/c1-26(2,3)15-12-23(13-16-27(4,5)6)32-17-14-20(19-25(33)34-7)18-24(32)21-8-10-22(11-9-21)28(29,30)31/h8-11,20,23-24H,12,14-15,17-19H2,1-7H3/t20-,23+,24+/m1/s1
InChIKeyHQHACZGQXHLNLJ-QDSKXPNFSA-N
XLogP7.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 88988035
methyl 2-[(2R,4S)-1-[(5R)-9,9,9-trifluoro-2-methylnon-1-en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 91545794
methyl 2-[(2S,4R)-1-(2,8-dimethylnon-1-en-3-yn-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 162542841
methyl 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 91178028
2-[(2S,4R)-1-[(4S)-1,1,1-trifluoro-7-methyloct-7-en-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201210
methyl 2-[1-(4,4,4-trifluorobutyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 143640006
2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate
CID 143215711
methyl 2-[(2S,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 90966377
2-[(2S,3R)-1-[(4S)-1,1,1-trifluoro-7,7-dimethyloct-5-yn-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetate
CID 154337333
2-methylbutane;methyl 2-[1-[2-(difluoromethoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 143569538
2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201231
2-[(2S,4R)-1-[(2S)-5-methyl-1-(oxan-4-yl)hex-5-en-3-yn-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 24780864

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4R)-1-[(5S)-2,2,8,8-tetramethylnon-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[(2S,4R)-1-[(5S)-2,2,8,8-tetramethylnon-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (CID 59201204) is methyl 2-[(2S,4R)-1-[(5S)-2,2,8,8-tetramethylnon-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4R)-1-[(5S)-2,2,8,8-tetramethylnon-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4R)-1-[(5S)-2,2,8,8-tetramethylnon-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is COC(=O)C[C@@H]1CCN([C@H](C#CC(C)(C)C)CCC(C)(C)C)[C@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of methyl 2-[(2S,4R)-1-[(5S)-2,2,8,8-tetramethylnon-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The InChIKey is HQHACZGQXHLNLJ-QDSKXPNFSA-N. The full InChI is InChI=1S/C28H40F3NO2/c1-26(2,3)15-12-23(13-16-27(4,5)6)32-17-14-20(19-25(33)34-7)18-24(32)21-8-10-22(11-9-21)28(29,30)31/h8-11,20,23-24H,12,14-15,17-19H2,1-7H3/t20-,23+,24+/m1/s1.
What are the key properties of methyl 2-[(2S,4R)-1-[(5S)-2,2,8,8-tetramethylnon-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
methyl 2-[(2S,4R)-1-[(5S)-2,2,8,8-tetramethylnon-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate has a molecular weight of 479.63 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4R)-1-[(5S)-2,2,8,8-tetramethylnon-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 59201204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).