ethyl 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate

C22H27FN2O3 — CID 42789558

IUPACethyl 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2c(C)cc(C)n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN2O3/c1-4-28-22(27)18-9-11-24(12-10-18)21(26)20-15(2)13-16(3)25(20)14-17-5-7-19(23)8-6-17/h5-8,13,18H,4,9-12,14H2,1-3H3
InChIKeyDGFJPVPEYQAQON-UHFFFAOYSA-N
MW386.47 g/mol
LogP3.71
Rot. Bonds5

About ethyl 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate

ethyl 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate (PubChem CID 42789558) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is ethyl 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate
PubChem CID42789558
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Nameethyl 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2c(C)cc(C)n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN2O3/c1-4-28-22(27)18-9-11-24(12-10-18)21(26)20-15(2)13-16(3)25(20)14-17-5-7-19(23)8-6-17/h5-8,13,18H,4,9-12,14H2,1-3H3
InChIKeyDGFJPVPEYQAQON-UHFFFAOYSA-N
XLogP3.71
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-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

CID 1089297
CID 1089297
CID 3243389
CID 3243389
CID 16011953
CID 16011953
CID 53321202
CID 53321202
CID 4902545
CID 4902545
CID 76282137
CID 76282137
CID 3071124
CID 3071124
CID 53147953
CID 53147953
CID 2460197
CID 2460197
CID 2472225
CID 2472225
CID 3243620
CID 3243620
CID 4983070
CID 4983070

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate (CID 42789558) is ethyl 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2c(C)cc(C)n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate?
The InChIKey is DGFJPVPEYQAQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-4-28-22(27)18-9-11-24(12-10-18)21(26)20-15(2)13-16(3)25(20)14-17-5-7-19(23)8-6-17/h5-8,13,18H,4,9-12,14H2,1-3H3.
What are the key properties of ethyl 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 386.47 g/mol, XLogP of 3.71, 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-fluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 42789558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).