ethyl 4-methyl-2-[5-phenyl-3-piperidin-2-yl-2-(trifluoromethyl)phenyl]pentanoate

C26H32F3NO2 — CID 174674338

IUPACethyl 4-methyl-2-[5-phenyl-3-piperidin-2-yl-2-(trifluoromethyl)phenyl]pentanoate
SMILESCCOC(=O)C(CC(C)C)c1cc(-c2ccccc2)cc(C2CCCCN2)c1C(F)(F)F
InChIInChI=1S/C26H32F3NO2/c1-4-32-25(31)21(14-17(2)3)20-15-19(18-10-6-5-7-11-18)16-22(24(20)26(27,28)29)23-12-8-9-13-30-23/h5-7,10-11,15-17,21,23,30H,4,8-9,12-14H2,1-3H3
InChIKeyLEUUFFKQKDOFBF-UHFFFAOYSA-N
MW447.54 g/mol
LogP6.88
Rot. Bonds7

About ethyl 4-methyl-2-[5-phenyl-3-piperidin-2-yl-2-(trifluoromethyl)phenyl]pentanoate

ethyl 4-methyl-2-[5-phenyl-3-piperidin-2-yl-2-(trifluoromethyl)phenyl]pentanoate (PubChem CID 174674338) has the molecular formula C26H32F3NO2 and a molecular weight of 447.54 g/mol. Its IUPAC name is ethyl 4-methyl-2-[5-phenyl-3-piperidin-2-yl-2-(trifluoromethyl)phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[5-phenyl-3-piperidin-2-yl-2-(trifluoromethyl)phenyl]pentanoate
PubChem CID174674338
Molecular FormulaC26H32F3NO2
Molecular Weight447.54 g/mol
Exact Mass447.24
IUPAC Nameethyl 4-methyl-2-[5-phenyl-3-piperidin-2-yl-2-(trifluoromethyl)phenyl]pentanoate
SMILESCCOC(=O)C(CC(C)C)c1cc(-c2ccccc2)cc(C2CCCCN2)c1C(F)(F)F
InChIInChI=1S/C26H32F3NO2/c1-4-32-25(31)21(14-17(2)3)20-15-19(18-10-6-5-7-11-18)16-22(24(20)26(27,28)29)23-12-8-9-13-30-23/h5-7,10-11,15-17,21,23,30H,4,8-9,12-14H2,1-3H3
InChIKeyLEUUFFKQKDOFBF-UHFFFAOYSA-N
XLogP6.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[5-phenyl-3-piperidin-2-yl-2-(trifluoromethyl)phenyl]pentanoate?
The IUPAC name of ethyl 4-methyl-2-[5-phenyl-3-piperidin-2-yl-2-(trifluoromethyl)phenyl]pentanoate (CID 174674338) is ethyl 4-methyl-2-[5-phenyl-3-piperidin-2-yl-2-(trifluoromethyl)phenyl]pentanoate.
What is the SMILES notation for ethyl 4-methyl-2-[5-phenyl-3-piperidin-2-yl-2-(trifluoromethyl)phenyl]pentanoate?
The canonical SMILES for ethyl 4-methyl-2-[5-phenyl-3-piperidin-2-yl-2-(trifluoromethyl)phenyl]pentanoate is CCOC(=O)C(CC(C)C)c1cc(-c2ccccc2)cc(C2CCCCN2)c1C(F)(F)F.
What is the InChIKey of ethyl 4-methyl-2-[5-phenyl-3-piperidin-2-yl-2-(trifluoromethyl)phenyl]pentanoate?
The InChIKey is LEUUFFKQKDOFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3NO2/c1-4-32-25(31)21(14-17(2)3)20-15-19(18-10-6-5-7-11-18)16-22(24(20)26(27,28)29)23-12-8-9-13-30-23/h5-7,10-11,15-17,21,23,30H,4,8-9,12-14H2,1-3H3.
What are the key properties of ethyl 4-methyl-2-[5-phenyl-3-piperidin-2-yl-2-(trifluoromethyl)phenyl]pentanoate?
ethyl 4-methyl-2-[5-phenyl-3-piperidin-2-yl-2-(trifluoromethyl)phenyl]pentanoate has a molecular weight of 447.54 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[5-phenyl-3-piperidin-2-yl-2-(trifluoromethyl)phenyl]pentanoate is sourced from PubChem (CID 174674338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).