ethyl 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate

C22H26F2N2O3 — CID 42792383

IUPACethyl 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2c(C)cc(C)n2Cc2c(F)cccc2F)CC1
InChIInChI=1S/C22H26F2N2O3/c1-4-29-22(28)16-8-10-25(11-9-16)21(27)20-14(2)12-15(3)26(20)13-17-18(23)6-5-7-19(17)24/h5-7,12,16H,4,8-11,13H2,1-3H3
InChIKeyLWGSNEUJPHGAPI-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.85
Rot. Bonds5

About ethyl 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate

ethyl 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate (PubChem CID 42792383) has the molecular formula C22H26F2N2O3 and a molecular weight of 404.46 g/mol. Its IUPAC name is ethyl 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate
PubChem CID42792383
Molecular FormulaC22H26F2N2O3
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Nameethyl 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2c(C)cc(C)n2Cc2c(F)cccc2F)CC1
InChIInChI=1S/C22H26F2N2O3/c1-4-29-22(28)16-8-10-25(11-9-16)21(27)20-14(2)12-15(3)26(20)13-17-18(23)6-5-7-19(17)24/h5-7,12,16H,4,8-11,13H2,1-3H3
InChIKeyLWGSNEUJPHGAPI-UHFFFAOYSA-N
XLogP3.85
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate (CID 42792383) is ethyl 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2c(C)cc(C)n2Cc2c(F)cccc2F)CC1.
What is the InChIKey of ethyl 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate?
The InChIKey is LWGSNEUJPHGAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O3/c1-4-29-22(28)16-8-10-25(11-9-16)21(27)20-14(2)12-15(3)26(20)13-17-18(23)6-5-7-19(17)24/h5-7,12,16H,4,8-11,13H2,1-3H3.
What are the key properties of ethyl 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate has a molecular weight of 404.46 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrrole-2-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 42792383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).