methyl 3-phenyl-4-piperidin-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate

C18H19F3N2O2 — CID 138965100

IUPACmethyl 3-phenyl-4-piperidin-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C(F)(F)F)c(N2CCCCC2)c1-c1ccccc1
InChIInChI=1S/C18H19F3N2O2/c1-25-17(24)14-13(12-8-4-2-5-9-12)15(16(22-14)18(19,20)21)23-10-6-3-7-11-23/h2,4-5,8-9,22H,3,6-7,10-11H2,1H3
InChIKeyCOHMLCQHVXIZCQ-UHFFFAOYSA-N
MW352.36 g/mol
LogP4.48
Rot. Bonds3

About methyl 3-phenyl-4-piperidin-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate

methyl 3-phenyl-4-piperidin-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate (PubChem CID 138965100) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is methyl 3-phenyl-4-piperidin-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-phenyl-4-piperidin-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
PubChem CID138965100
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Namemethyl 3-phenyl-4-piperidin-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C(F)(F)F)c(N2CCCCC2)c1-c1ccccc1
InChIInChI=1S/C18H19F3N2O2/c1-25-17(24)14-13(12-8-4-2-5-9-12)15(16(22-14)18(19,20)21)23-10-6-3-7-11-23/h2,4-5,8-9,22H,3,6-7,10-11H2,1H3
InChIKeyCOHMLCQHVXIZCQ-UHFFFAOYSA-N
XLogP4.48
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-phenyl-4-piperidin-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-phenyl-4-piperidin-1-yl-1H-imidazole-5-carboxylate
CID 625236
methyl 2-(4-methoxyphenyl)-4-piperidin-1-yl-1H-imidazole-5-carboxylate
CID 628810
methyl 7-chloro-3-phenyl-1H-indole-2-carboxylate
CID 166475893
methyl 3-amino-5-(azepan-1-yl)-6-phenylpyrazine-2-carboxylate
CID 58870289
ethyl 2-phenyl-4-pyrrolidin-1-yl-1H-imidazole-5-carboxylate
CID 44605359
methyl 2-(4-fluorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
CID 22335623
methyl 3,5-diphenyl-1H-indole-2-carboxylate
CID 135386958
1-[8-(azepan-1-yl)-2-methyl-4-phenylquinolin-3-yl]-2,2,2-trifluoroethanone
CID 67548418
methyl 3-phenyl-1,4-dihydrochromeno[4,3-b]pyrrole-2-carboxylate
CID 12559936
methyl 6-(trifluoromethyl)-3-[4-(trifluoromethyl)phenyl]-1H-indole-2-carboxylate
CID 155519157
dimethyl 1-(3-fluoro-2-piperidin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168649420
3-phenyl-4-pyridin-1-ium-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 138977033

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenyl-4-piperidin-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3-phenyl-4-piperidin-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate (CID 138965100) is methyl 3-phenyl-4-piperidin-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-phenyl-4-piperidin-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-phenyl-4-piperidin-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C(F)(F)F)c(N2CCCCC2)c1-c1ccccc1.
What is the InChIKey of methyl 3-phenyl-4-piperidin-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
The InChIKey is COHMLCQHVXIZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c1-25-17(24)14-13(12-8-4-2-5-9-12)15(16(22-14)18(19,20)21)23-10-6-3-7-11-23/h2,4-5,8-9,22H,3,6-7,10-11H2,1H3.
What are the key properties of methyl 3-phenyl-4-piperidin-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate?
methyl 3-phenyl-4-piperidin-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate has a molecular weight of 352.36 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenyl-4-piperidin-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 138965100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).