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

C20H23F3N2O2 — CID 69243416

IUPACethyl 1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C20H23F3N2O2/c1-2-27-19(26)16-8-10-24(11-9-16)13-15-7-12-25(14-15)18-5-3-17(4-6-18)20(21,22)23/h3-7,12,14,16H,2,8-11,13H2,1H3
InChIKeyHVLUFVNEYCKUMK-UHFFFAOYSA-N
MW380.41 g/mol
LogP4.27
Rot. Bonds5

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

ethyl 1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxylate (PubChem CID 69243416) has the molecular formula C20H23F3N2O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is ethyl 1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxylate
PubChem CID69243416
Molecular FormulaC20H23F3N2O2
Molecular Weight380.41 g/mol
Exact Mass380.17
IUPAC Nameethyl 1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C20H23F3N2O2/c1-2-27-19(26)16-8-10-24(11-9-16)13-15-7-12-25(14-15)18-5-3-17(4-6-18)20(21,22)23/h3-7,12,14,16H,2,8-11,13H2,1H3
InChIKeyHVLUFVNEYCKUMK-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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxylate (CID 69243416) is ethyl 1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1.
What is the InChIKey of ethyl 1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxylate?
The InChIKey is HVLUFVNEYCKUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O2/c1-2-27-19(26)16-8-10-24(11-9-16)13-15-7-12-25(14-15)18-5-3-17(4-6-18)20(21,22)23/h3-7,12,14,16H,2,8-11,13H2,1H3.
What are the key properties of ethyl 1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-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-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 69243416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).