(5-chloro-2-pyridinyl) 2-[3,3-difluoro-5-(2-oxopiperidin-1-ium-1-yl)cycloheptyl]propanoate

C20H26ClF2N2O3+ — CID 171524146

IUPAC(5-chloro-2-pyridinyl) 2-[3,3-difluoro-5-(2-oxopiperidin-1-ium-1-yl)cycloheptyl]propanoate
SMILESCC(C(=O)Oc1ccc(Cl)cn1)C1CCC([NH+]2CCCCC2=O)CC(F)(F)C1
InChIInChI=1S/C20H25ClF2N2O3/c1-13(19(27)28-17-8-6-15(21)12-24-17)14-5-7-16(11-20(22,23)10-14)25-9-3-2-4-18(25)26/h6,8,12-14,16H,2-5,7,9-11H2,1H3/p+1
InChIKeyYLIFFTSVTIPSLI-UHFFFAOYSA-O
MW415.89 g/mol
LogP3.07
Rot. Bonds4

About (5-chloro-2-pyridinyl) 2-[3,3-difluoro-5-(2-oxopiperidin-1-ium-1-yl)cycloheptyl]propanoate

(5-chloro-2-pyridinyl) 2-[3,3-difluoro-5-(2-oxopiperidin-1-ium-1-yl)cycloheptyl]propanoate (PubChem CID 171524146) has the molecular formula C20H26ClF2N2O3+ and a molecular weight of 415.89 g/mol. Its IUPAC name is (5-chloro-2-pyridinyl) 2-[3,3-difluoro-5-(2-oxopiperidin-1-ium-1-yl)cycloheptyl]propanoate.

Molecular Properties

Compound Name(5-chloro-2-pyridinyl) 2-[3,3-difluoro-5-(2-oxopiperidin-1-ium-1-yl)cycloheptyl]propanoate
PubChem CID171524146
Molecular FormulaC20H26ClF2N2O3+
Molecular Weight415.89 g/mol
Exact Mass415.16
IUPAC Name(5-chloro-2-pyridinyl) 2-[3,3-difluoro-5-(2-oxopiperidin-1-ium-1-yl)cycloheptyl]propanoate
SMILESCC(C(=O)Oc1ccc(Cl)cn1)C1CCC([NH+]2CCCCC2=O)CC(F)(F)C1
InChIInChI=1S/C20H25ClF2N2O3/c1-13(19(27)28-17-8-6-15(21)12-24-17)14-5-7-16(11-20(22,23)10-14)25-9-3-2-4-18(25)26/h6,8,12-14,16H,2-5,7,9-11H2,1H3/p+1
InChIKeyYLIFFTSVTIPSLI-UHFFFAOYSA-O
XLogP3.07
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.89
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-pyridinyl) 2-[3,3-difluoro-5-(2-oxopiperidin-1-ium-1-yl)cycloheptyl]propanoate?
The IUPAC name of (5-chloro-2-pyridinyl) 2-[3,3-difluoro-5-(2-oxopiperidin-1-ium-1-yl)cycloheptyl]propanoate (CID 171524146) is (5-chloro-2-pyridinyl) 2-[3,3-difluoro-5-(2-oxopiperidin-1-ium-1-yl)cycloheptyl]propanoate.
What is the SMILES notation for (5-chloro-2-pyridinyl) 2-[3,3-difluoro-5-(2-oxopiperidin-1-ium-1-yl)cycloheptyl]propanoate?
The canonical SMILES for (5-chloro-2-pyridinyl) 2-[3,3-difluoro-5-(2-oxopiperidin-1-ium-1-yl)cycloheptyl]propanoate is CC(C(=O)Oc1ccc(Cl)cn1)C1CCC([NH+]2CCCCC2=O)CC(F)(F)C1.
What is the InChIKey of (5-chloro-2-pyridinyl) 2-[3,3-difluoro-5-(2-oxopiperidin-1-ium-1-yl)cycloheptyl]propanoate?
The InChIKey is YLIFFTSVTIPSLI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25ClF2N2O3/c1-13(19(27)28-17-8-6-15(21)12-24-17)14-5-7-16(11-20(22,23)10-14)25-9-3-2-4-18(25)26/h6,8,12-14,16H,2-5,7,9-11H2,1H3/p+1.
What are the key properties of (5-chloro-2-pyridinyl) 2-[3,3-difluoro-5-(2-oxopiperidin-1-ium-1-yl)cycloheptyl]propanoate?
(5-chloro-2-pyridinyl) 2-[3,3-difluoro-5-(2-oxopiperidin-1-ium-1-yl)cycloheptyl]propanoate has a molecular weight of 415.89 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-pyridinyl) 2-[3,3-difluoro-5-(2-oxopiperidin-1-ium-1-yl)cycloheptyl]propanoate is sourced from PubChem (CID 171524146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).