methyl 1-[1-(2,5-difluorobenzoyl)piperidin-4-yl]pyrrole-2-carboxylate

C18H18F2N2O3 — CID 52854664

IUPACmethyl 1-[1-(2,5-difluorobenzoyl)piperidin-4-yl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1C1CCN(C(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C18H18F2N2O3/c1-25-18(24)16-3-2-8-22(16)13-6-9-21(10-7-13)17(23)14-11-12(19)4-5-15(14)20/h2-5,8,11,13H,6-7,9-10H2,1H3
InChIKeyGSGBVQYQEMKVCA-UHFFFAOYSA-N
MW348.35 g/mol
LogP3.03
Rot. Bonds3

About methyl 1-[1-(2,5-difluorobenzoyl)piperidin-4-yl]pyrrole-2-carboxylate

methyl 1-[1-(2,5-difluorobenzoyl)piperidin-4-yl]pyrrole-2-carboxylate (PubChem CID 52854664) has the molecular formula C18H18F2N2O3 and a molecular weight of 348.35 g/mol. Its IUPAC name is methyl 1-[1-(2,5-difluorobenzoyl)piperidin-4-yl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(2,5-difluorobenzoyl)piperidin-4-yl]pyrrole-2-carboxylate
PubChem CID52854664
Molecular FormulaC18H18F2N2O3
Molecular Weight348.35 g/mol
Exact Mass348.13
IUPAC Namemethyl 1-[1-(2,5-difluorobenzoyl)piperidin-4-yl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1C1CCN(C(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C18H18F2N2O3/c1-25-18(24)16-3-2-8-22(16)13-6-9-21(10-7-13)17(23)14-11-12(19)4-5-15(14)20/h2-5,8,11,13H,6-7,9-10H2,1H3
InChIKeyGSGBVQYQEMKVCA-UHFFFAOYSA-N
XLogP3.03
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-[1-(2,5-difluorobenzoyl)piperidin-4-yl]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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(2,5-difluorobenzoyl)piperidin-4-yl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[1-(2,5-difluorobenzoyl)piperidin-4-yl]pyrrole-2-carboxylate (CID 52854664) is methyl 1-[1-(2,5-difluorobenzoyl)piperidin-4-yl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[1-(2,5-difluorobenzoyl)piperidin-4-yl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[1-(2,5-difluorobenzoyl)piperidin-4-yl]pyrrole-2-carboxylate is COC(=O)c1cccn1C1CCN(C(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of methyl 1-[1-(2,5-difluorobenzoyl)piperidin-4-yl]pyrrole-2-carboxylate?
The InChIKey is GSGBVQYQEMKVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O3/c1-25-18(24)16-3-2-8-22(16)13-6-9-21(10-7-13)17(23)14-11-12(19)4-5-15(14)20/h2-5,8,11,13H,6-7,9-10H2,1H3.
What are the key properties of methyl 1-[1-(2,5-difluorobenzoyl)piperidin-4-yl]pyrrole-2-carboxylate?
methyl 1-[1-(2,5-difluorobenzoyl)piperidin-4-yl]pyrrole-2-carboxylate has a molecular weight of 348.35 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(2,5-difluorobenzoyl)piperidin-4-yl]pyrrole-2-carboxylate is sourced from PubChem (CID 52854664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).