ethyl 4-[4-(4-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate

C22H21F3N2O3 — CID 89480693

IUPACethyl 4-[4-(4-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Oc2ccc(-c3ccc(C#N)cc3)cc2)CC1C(F)(F)F
InChIInChI=1S/C22H21F3N2O3/c1-2-29-21(28)27-12-11-19(13-20(27)22(23,24)25)30-18-9-7-17(8-10-18)16-5-3-15(14-26)4-6-16/h3-10,19-20H,2,11-13H2,1H3
InChIKeyIGORTUJPTLDQSA-UHFFFAOYSA-N
MW418.42 g/mol
LogP5.16
Rot. Bonds4

About ethyl 4-[4-(4-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate

ethyl 4-[4-(4-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 89480693) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is ethyl 4-[4-(4-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID89480693
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Nameethyl 4-[4-(4-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Oc2ccc(-c3ccc(C#N)cc3)cc2)CC1C(F)(F)F
InChIInChI=1S/C22H21F3N2O3/c1-2-29-21(28)27-12-11-19(13-20(27)22(23,24)25)30-18-9-7-17(8-10-18)16-5-3-15(14-26)4-6-16/h3-10,19-20H,2,11-13H2,1H3
InChIKeyIGORTUJPTLDQSA-UHFFFAOYSA-N
XLogP5.16
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(4-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate (CID 89480693) is ethyl 4-[4-(4-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate is CCOC(=O)N1CCC(Oc2ccc(-c3ccc(C#N)cc3)cc2)CC1C(F)(F)F.
What is the InChIKey of ethyl 4-[4-(4-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is IGORTUJPTLDQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-2-29-21(28)27-12-11-19(13-20(27)22(23,24)25)30-18-9-7-17(8-10-18)16-5-3-15(14-26)4-6-16/h3-10,19-20H,2,11-13H2,1H3.
What are the key properties of ethyl 4-[4-(4-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate?
ethyl 4-[4-(4-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 418.42 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89480693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).