ethyl 1-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]piperidine-4-carboxylate

C20H23F3N2O2 — CID 3688957

IUPACethyl 1-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cccn2-c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H23F3N2O2/c1-2-27-19(26)15-9-12-24(13-10-15)14-16-6-5-11-25(16)18-8-4-3-7-17(18)20(21,22)23/h3-8,11,15H,2,9-10,12-14H2,1H3
InChIKeyZTGGNCQTKORBPP-UHFFFAOYSA-N
MW380.41 g/mol
LogP4.27
Rot. Bonds5

About ethyl 1-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]piperidine-4-carboxylate (PubChem CID 3688957) has the molecular formula C20H23F3N2O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is ethyl 1-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]piperidine-4-carboxylate
PubChem CID3688957
Molecular FormulaC20H23F3N2O2
Molecular Weight380.41 g/mol
Exact Mass380.17
IUPAC Nameethyl 1-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2cccn2-c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C20H23F3N2O2/c1-2-27-19(26)15-9-12-24(13-10-15)14-16-6-5-11-25(16)18-8-4-3-7-17(18)20(21,22)23/h3-8,11,15H,2,9-10,12-14H2,1H3
InChIKeyZTGGNCQTKORBPP-UHFFFAOYSA-N
XLogP4.27
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 4209149
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CID 87929233
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CID 115879637
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ethyl 1-[(3-ethylimidazol-4-yl)methyl]piperidine-4-carboxylate
CID 66155315
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CID 144678503
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CID 90944118
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CID 58333085
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CID 4223675

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]piperidine-4-carboxylate (CID 3688957) is ethyl 1-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2cccn2-c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of ethyl 1-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]piperidine-4-carboxylate?
The InChIKey is ZTGGNCQTKORBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O2/c1-2-27-19(26)15-9-12-24(13-10-15)14-16-6-5-11-25(16)18-8-4-3-7-17(18)20(21,22)23/h3-8,11,15H,2,9-10,12-14H2,1H3.
What are the key properties of ethyl 1-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]piperidine-4-carboxylate has a molecular weight of 380.41 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[1-[2-(trifluoromethyl)phenyl]pyrrol-2-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 3688957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).