ethyl 4-[4-(3-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate

C22H21F3N2O3 — CID 89480905

IUPACethyl 4-[4-(3-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Oc2ccc(-c3cccc(C#N)c3)cc2)CC1C(F)(F)F
InChIInChI=1S/C22H21F3N2O3/c1-2-29-21(28)27-11-10-19(13-20(27)22(23,24)25)30-18-8-6-16(7-9-18)17-5-3-4-15(12-17)14-26/h3-9,12,19-20H,2,10-11,13H2,1H3
InChIKeySCWQOAOZGYDYIJ-UHFFFAOYSA-N
MW418.42 g/mol
LogP5.16
Rot. Bonds4

About ethyl 4-[4-(3-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate

ethyl 4-[4-(3-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 89480905) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is ethyl 4-[4-(3-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID89480905
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Nameethyl 4-[4-(3-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Oc2ccc(-c3cccc(C#N)c3)cc2)CC1C(F)(F)F
InChIInChI=1S/C22H21F3N2O3/c1-2-29-21(28)27-11-10-19(13-20(27)22(23,24)25)30-18-8-6-16(7-9-18)17-5-3-4-15(12-17)14-26/h3-9,12,19-20H,2,10-11,13H2,1H3
InChIKeySCWQOAOZGYDYIJ-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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Related Compounds

ethyl 4-[4-(4-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate
CID 89480693
1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylate
CID 54761719
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 89480712
4-[4-(1-acetylpiperidin-4-yl)oxyphenyl]benzonitrile
CID 24732829
3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxybenzonitrile
CID 129380390
4-[4-[1-(3-methoxybenzoyl)piperidin-4-yl]oxyphenyl]benzonitrile
CID 24732831
4-[4-(4-cyanophenoxy)cyclohexyl]oxypiperidine-1-carboxylic acid
CID 71224929
ethyl 4-[acetyl-[2-(3-cyanoanilino)-2-oxoethyl]amino]piperidine-1-carboxylate
CID 113165761
tert-butyl 4-[4-[2-(3-cyanophenoxy)ethyl-(2-ethoxy-2-oxoethyl)sulfonylamino]phenoxy]piperidine-1-carboxylate
CID 68830541
ethyl 4-[3-[1-(4-cyanoanilino)-2-ethoxy-2-oxoethyl]-5-ethylphenoxy]-2-methylpiperidine-1-carboxylate
CID 139927797
1-[(1S)-1-cyano-2-[4-(3-cyanophenyl)phenyl]ethyl]azetidine-2-carboxamide
CID 140544187

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(3-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(3-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate (CID 89480905) is ethyl 4-[4-(3-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(3-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate is CCOC(=O)N1CCC(Oc2ccc(-c3cccc(C#N)c3)cc2)CC1C(F)(F)F.
What is the InChIKey of ethyl 4-[4-(3-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is SCWQOAOZGYDYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-2-29-21(28)27-11-10-19(13-20(27)22(23,24)25)30-18-8-6-16(7-9-18)17-5-3-4-15(12-17)14-26/h3-9,12,19-20H,2,10-11,13H2,1H3.
What are the key properties of ethyl 4-[4-(3-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate?
ethyl 4-[4-(3-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-(3-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89480905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).