methyl 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

C22H32F3NO3 — CID 91178028

IUPACmethyl 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1CCN([C@@H](CO)CCC(C)C)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H32F3NO3/c1-15(2)4-9-19(14-27)26-11-10-16(13-21(28)29-3)12-20(26)17-5-7-18(8-6-17)22(23,24)25/h5-8,15-16,19-20,27H,4,9-14H2,1-3H3/t16-,19-,20+/m1/s1
InChIKeyUEGXOWGIBUAJGU-AHRSYUTCSA-N
MW415.50 g/mol
LogP4.82
Rot. Bonds8

About methyl 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

methyl 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (PubChem CID 91178028) has the molecular formula C22H32F3NO3 and a molecular weight of 415.50 g/mol. Its IUPAC name is methyl 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
PubChem CID91178028
Molecular FormulaC22H32F3NO3
Molecular Weight415.50 g/mol
Exact Mass415.23
IUPAC Namemethyl 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCOC(=O)C[C@@H]1CCN([C@@H](CO)CCC(C)C)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H32F3NO3/c1-15(2)4-9-19(14-27)26-11-10-16(13-21(28)29-3)12-20(26)17-5-7-18(8-6-17)22(23,24)25/h5-8,15-16,19-20,27H,4,9-14H2,1-3H3/t16-,19-,20+/m1/s1
InChIKeyUEGXOWGIBUAJGU-AHRSYUTCSA-N
XLogP4.82
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2S,4R)-1-(2,8-dimethylnon-1-en-3-yn-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 162542841
2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201231
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
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
2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate
CID 143215711
2-methylbutane;methyl 2-[1-[2-(difluoromethoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 143569538
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,4S)-1-[(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-4-methylpent-2-enyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 90966377
methyl 2-[1-(4,4,4-trifluorobutyl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 143640006
2-[(4R)-1-[(1R)-4-methyl-1-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 162582413
2-[1-[1-(4-formylphenyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 87447698
2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 172675810

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (CID 91178028) is methyl 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is COC(=O)C[C@@H]1CCN([C@@H](CO)CCC(C)C)[C@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of methyl 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The InChIKey is UEGXOWGIBUAJGU-AHRSYUTCSA-N. The full InChI is InChI=1S/C22H32F3NO3/c1-15(2)4-9-19(14-27)26-11-10-16(13-21(28)29-3)12-20(26)17-5-7-18(8-6-17)22(23,24)25/h5-8,15-16,19-20,27H,4,9-14H2,1-3H3/t16-,19-,20+/m1/s1.
What are the key properties of methyl 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
methyl 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate has a molecular weight of 415.50 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 91178028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).