ethyl 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]piperidine-4-carboxylate

C20H28F3NO2 — CID 142475314

IUPACethyl 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCC(C)(C)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H28F3NO2/c1-4-26-18(25)15-9-12-24(13-10-15)14-11-19(2,3)16-5-7-17(8-6-16)20(21,22)23/h5-8,15H,4,9-14H2,1-3H3
InChIKeyCOQWEYZGCGXIHK-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.65
Rot. Bonds6

About ethyl 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]piperidine-4-carboxylate

ethyl 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]piperidine-4-carboxylate (PubChem CID 142475314) has the molecular formula C20H28F3NO2 and a molecular weight of 371.44 g/mol. Its IUPAC name is ethyl 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]piperidine-4-carboxylate
PubChem CID142475314
Molecular FormulaC20H28F3NO2
Molecular Weight371.44 g/mol
Exact Mass371.21
IUPAC Nameethyl 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CCC(C)(C)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H28F3NO2/c1-4-26-18(25)15-9-12-24(13-10-15)14-11-19(2,3)16-5-7-17(8-6-16)20(21,22)23/h5-8,15H,4,9-14H2,1-3H3
InChIKeyCOQWEYZGCGXIHK-UHFFFAOYSA-N
XLogP4.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-(3-phenyl-2-propen-1-yl)-4-piperidinecarboxylate
CID 782814
Ethyl 1-(4-biphenylylmethyl)-4-piperidinecarboxylate
CID 765234
4-Fluoropethidine
CID 11184669
Ethyl 1-hexyl-4-phenylpiperidine-4-carboxylate
CID 18957815
Ethyl 1-butyl-4-phenylpiperidine-4-carboxylate
CID 23275699
Ethyl 1-ethyl-4-phenylpiperidine-4-carboxylate
CID 44284477
US11214540, Example 4
CID 142475238
US11214540, Example 1
CID 155139233
Ethyl 1-[2-(4-methylphenyl)acetyl]piperidine-4-carboxylate
CID 756675
Ethyl 1-(3,4-difluorobenzyl)-4-piperidinecarboxylate
CID 764426
Ethyl 1-(2,4-difluorobenzyl)-4-piperidinecarboxylate
CID 2056099
Ethyl 1-(cyclopropylmethyl)-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate
CID 16189051

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]piperidine-4-carboxylate (CID 142475314) is ethyl 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CCC(C)(C)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of ethyl 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]piperidine-4-carboxylate?
The InChIKey is COQWEYZGCGXIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3NO2/c1-4-26-18(25)15-9-12-24(13-10-15)14-11-19(2,3)16-5-7-17(8-6-16)20(21,22)23/h5-8,15H,4,9-14H2,1-3H3.
What are the key properties of ethyl 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]piperidine-4-carboxylate?
ethyl 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]piperidine-4-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]piperidine-4-carboxylate is sourced from PubChem (CID 142475314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).