ethyl 2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate

C23H26F3NO2 — CID 68733022

IUPACethyl 2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCCC(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C23H26F3NO2/c1-2-29-21(28)16-27-14-6-9-19(15-27)22(17-7-4-3-5-8-17)18-10-12-20(13-11-18)23(24,25)26/h3-5,7-8,10-13,19,22H,2,6,9,14-16H2,1H3
InChIKeyFSERRCDVRFLXKK-UHFFFAOYSA-N
MW405.46 g/mol
LogP5.11
Rot. Bonds6

About ethyl 2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate

ethyl 2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate (PubChem CID 68733022) has the molecular formula C23H26F3NO2 and a molecular weight of 405.46 g/mol. Its IUPAC name is ethyl 2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate
PubChem CID68733022
Molecular FormulaC23H26F3NO2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Nameethyl 2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate
SMILESCCOC(=O)CN1CCCC(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C23H26F3NO2/c1-2-29-21(28)16-27-14-6-9-19(15-27)22(17-7-4-3-5-8-17)18-10-12-20(13-11-18)23(24,25)26/h3-5,7-8,10-13,19,22H,2,6,9,14-16H2,1H3
InChIKeyFSERRCDVRFLXKK-UHFFFAOYSA-N
XLogP5.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate (CID 68733022) is ethyl 2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate is CCOC(=O)CN1CCCC(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of ethyl 2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate?
The InChIKey is FSERRCDVRFLXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO2/c1-2-29-21(28)16-27-14-6-9-19(15-27)22(17-7-4-3-5-8-17)18-10-12-20(13-11-18)23(24,25)26/h3-5,7-8,10-13,19,22H,2,6,9,14-16H2,1H3.
What are the key properties of ethyl 2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate?
ethyl 2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate has a molecular weight of 405.46 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 68733022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).