ethyl 1-[5-(3,5-difluorophenyl)pyridine-3-carbonyl]piperidine-3-carboxylate

C20H20F2N2O3 — CID 46032948

IUPACethyl 1-[5-(3,5-difluorophenyl)pyridine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cncc(-c3cc(F)cc(F)c3)c2)C1
InChIInChI=1S/C20H20F2N2O3/c1-2-27-20(26)13-4-3-5-24(12-13)19(25)16-6-15(10-23-11-16)14-7-17(21)9-18(22)8-14/h6-11,13H,2-5,12H2,1H3
InChIKeySBTFXVAIQAPTRH-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.44
Rot. Bonds4

About ethyl 1-[5-(3,5-difluorophenyl)pyridine-3-carbonyl]piperidine-3-carboxylate

ethyl 1-[5-(3,5-difluorophenyl)pyridine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 46032948) has the molecular formula C20H20F2N2O3 and a molecular weight of 374.39 g/mol. Its IUPAC name is ethyl 1-[5-(3,5-difluorophenyl)pyridine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-(3,5-difluorophenyl)pyridine-3-carbonyl]piperidine-3-carboxylate
PubChem CID46032948
Molecular FormulaC20H20F2N2O3
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Nameethyl 1-[5-(3,5-difluorophenyl)pyridine-3-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cncc(-c3cc(F)cc(F)c3)c2)C1
InChIInChI=1S/C20H20F2N2O3/c1-2-27-20(26)13-4-3-5-24(12-13)19(25)16-6-15(10-23-11-16)14-7-17(21)9-18(22)8-14/h6-11,13H,2-5,12H2,1H3
InChIKeySBTFXVAIQAPTRH-UHFFFAOYSA-N
XLogP3.44
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-(3,5-difluorophenyl)pyridine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[5-(3,5-difluorophenyl)pyridine-3-carbonyl]piperidine-3-carboxylate (CID 46032948) is ethyl 1-[5-(3,5-difluorophenyl)pyridine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[5-(3,5-difluorophenyl)pyridine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[5-(3,5-difluorophenyl)pyridine-3-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cncc(-c3cc(F)cc(F)c3)c2)C1.
What is the InChIKey of ethyl 1-[5-(3,5-difluorophenyl)pyridine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is SBTFXVAIQAPTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O3/c1-2-27-20(26)13-4-3-5-24(12-13)19(25)16-6-15(10-23-11-16)14-7-17(21)9-18(22)8-14/h6-11,13H,2-5,12H2,1H3.
What are the key properties of ethyl 1-[5-(3,5-difluorophenyl)pyridine-3-carbonyl]piperidine-3-carboxylate?
ethyl 1-[5-(3,5-difluorophenyl)pyridine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 374.39 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-(3,5-difluorophenyl)pyridine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46032948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).