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

C26H32F3NO2 — CID 70327773

IUPACethyl 2-[(2S,4R)-2-(4-methylphenyl)-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCN(C(C)c2cc(C(F)(F)F)ccc2C)[C@H](c2ccc(C)cc2)C1
InChIInChI=1S/C26H32F3NO2/c1-5-32-25(31)15-20-12-13-30(24(14-20)21-9-6-17(2)7-10-21)19(4)23-16-22(26(27,28)29)11-8-18(23)3/h6-11,16,19-20,24H,5,12-15H2,1-4H3/t19?,20-,24+/m1/s1
InChIKeyZJNKYWVMYJGTEX-LRXXCGAKSA-N
MW447.54 g/mol
LogP6.79
Rot. Bonds6

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

ethyl 2-[(2S,4R)-2-(4-methylphenyl)-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]acetate (PubChem CID 70327773) has the molecular formula C26H32F3NO2 and a molecular weight of 447.54 g/mol. Its IUPAC name is ethyl 2-[(2S,4R)-2-(4-methylphenyl)-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,4R)-2-(4-methylphenyl)-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]acetate
PubChem CID70327773
Molecular FormulaC26H32F3NO2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Nameethyl 2-[(2S,4R)-2-(4-methylphenyl)-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1CCN(C(C)c2cc(C(F)(F)F)ccc2C)[C@H](c2ccc(C)cc2)C1
InChIInChI=1S/C26H32F3NO2/c1-5-32-25(31)15-20-12-13-30(24(14-20)21-9-6-17(2)7-10-21)19(4)23-16-22(26(27,28)29)11-8-18(23)3/h6-11,16,19-20,24H,5,12-15H2,1-4H3/t19?,20-,24+/m1/s1
InChIKeyZJNKYWVMYJGTEX-LRXXCGAKSA-N
XLogP6.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[(2S,4R)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 87447335
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,4R)-2-(4-methylphenyl)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]butyl]piperidin-4-yl]acetic acid
CID 70924559
2-[1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 11548534
2-[(2S,4R)-1-[1-[2,5-bis(trifluoromethyl)phenyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 91050738
ethyl 2-[(2S)-1-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-ylidene]acetate
CID 91024482
methyl 2-[(2S,4R)-1-[(2R)-1-hydroxy-5-methylhexan-2-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 91178028
2-methylbutane;methyl 2-[2-[4-(trifluoromethyl)phenyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]acetate
CID 143215711
4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
CID 123828852
2-[(2S,4R)-1-[(4R)-2,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201231
methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 66732092
methyl 2-[(2S,4R)-1-(2,8-dimethylnon-1-en-3-yn-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 162542841

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,4R)-2-(4-methylphenyl)-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[(2S,4R)-2-(4-methylphenyl)-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]acetate (CID 70327773) is ethyl 2-[(2S,4R)-2-(4-methylphenyl)-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,4R)-2-(4-methylphenyl)-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,4R)-2-(4-methylphenyl)-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]acetate is CCOC(=O)C[C@@H]1CCN(C(C)c2cc(C(F)(F)F)ccc2C)[C@H](c2ccc(C)cc2)C1.
What is the InChIKey of ethyl 2-[(2S,4R)-2-(4-methylphenyl)-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]acetate?
The InChIKey is ZJNKYWVMYJGTEX-LRXXCGAKSA-N. The full InChI is InChI=1S/C26H32F3NO2/c1-5-32-25(31)15-20-12-13-30(24(14-20)21-9-6-17(2)7-10-21)19(4)23-16-22(26(27,28)29)11-8-18(23)3/h6-11,16,19-20,24H,5,12-15H2,1-4H3/t19?,20-,24+/m1/s1.
What are the key properties of ethyl 2-[(2S,4R)-2-(4-methylphenyl)-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]acetate?
ethyl 2-[(2S,4R)-2-(4-methylphenyl)-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]acetate has a molecular weight of 447.54 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,4R)-2-(4-methylphenyl)-1-[1-[2-methyl-5-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]acetate is sourced from PubChem (CID 70327773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).