[2-(2,2,2-trifluoroethoxy)phenyl]methyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate

C22H26F3NO3 — CID 167931212

IUPAC[2-(2,2,2-trifluoroethoxy)phenyl]methyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCc2ccccc2OCC(F)(F)F)c(C)n1C1CCCCC1
InChIInChI=1S/C22H26F3NO3/c1-15-12-19(16(2)26(15)18-9-4-3-5-10-18)21(27)28-13-17-8-6-7-11-20(17)29-14-22(23,24)25/h6-8,11-12,18H,3-5,9-10,13-14H2,1-2H3
InChIKeyWCGLAHJIRLWHMX-UHFFFAOYSA-N
MW409.45 g/mol
LogP5.91
Rot. Bonds6

About [2-(2,2,2-trifluoroethoxy)phenyl]methyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate

[2-(2,2,2-trifluoroethoxy)phenyl]methyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 167931212) has the molecular formula C22H26F3NO3 and a molecular weight of 409.45 g/mol. Its IUPAC name is [2-(2,2,2-trifluoroethoxy)phenyl]methyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[2-(2,2,2-trifluoroethoxy)phenyl]methyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID167931212
Molecular FormulaC22H26F3NO3
Molecular Weight409.45 g/mol
Exact Mass409.19
IUPAC Name[2-(2,2,2-trifluoroethoxy)phenyl]methyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCc1cc(C(=O)OCc2ccccc2OCC(F)(F)F)c(C)n1C1CCCCC1
InChIInChI=1S/C22H26F3NO3/c1-15-12-19(16(2)26(15)18-9-4-3-5-10-18)21(27)28-13-17-8-6-7-11-20(17)29-14-22(23,24)25/h6-8,11-12,18H,3-5,9-10,13-14H2,1-2H3
InChIKeyWCGLAHJIRLWHMX-UHFFFAOYSA-N
XLogP5.91
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.45
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2,2,2-trifluoroethoxy)phenyl]methyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [2-(2,2,2-trifluoroethoxy)phenyl]methyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate (CID 167931212) is [2-(2,2,2-trifluoroethoxy)phenyl]methyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [2-(2,2,2-trifluoroethoxy)phenyl]methyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [2-(2,2,2-trifluoroethoxy)phenyl]methyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate is Cc1cc(C(=O)OCc2ccccc2OCC(F)(F)F)c(C)n1C1CCCCC1.
What is the InChIKey of [2-(2,2,2-trifluoroethoxy)phenyl]methyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is WCGLAHJIRLWHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO3/c1-15-12-19(16(2)26(15)18-9-4-3-5-10-18)21(27)28-13-17-8-6-7-11-20(17)29-14-22(23,24)25/h6-8,11-12,18H,3-5,9-10,13-14H2,1-2H3.
What are the key properties of [2-(2,2,2-trifluoroethoxy)phenyl]methyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate?
[2-(2,2,2-trifluoroethoxy)phenyl]methyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 409.45 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2,2-trifluoroethoxy)phenyl]methyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 167931212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).