(1-methanimidoylpiperidin-4-yl)methyl 2-(4-chlorophenyl)-2-(3,3-difluorocyclopentyl)-2-hydroxyacetate;hydrochloride

C20H26Cl2F2N2O3 — CID 22594496

IUPAC(1-methanimidoylpiperidin-4-yl)methyl 2-(4-chlorophenyl)-2-(3,3-difluorocyclopentyl)-2-hydroxyacetate;hydrochloride
SMILESCl.[H]/N=C/N1CCC(COC(=O)C(O)(c2ccc(Cl)cc2)C2CCC(F)(F)C2)CC1
InChIInChI=1S/C20H25ClF2N2O3.ClH/c21-17-3-1-15(2-4-17)20(27,16-5-8-19(22,23)11-16)18(26)28-12-14-6-9-25(13-24)10-7-14;/h1-4,13-14,16,24,27H,5-12H2;1H/b24-13+;
InChIKeyLEZXHRKABJUVFC-KEJAMGHHSA-N
MW451.34 g/mol
LogP4.25
Rot. Bonds6

About (1-methanimidoylpiperidin-4-yl)methyl 2-(4-chlorophenyl)-2-(3,3-difluorocyclopentyl)-2-hydroxyacetate;hydrochloride

(1-methanimidoylpiperidin-4-yl)methyl 2-(4-chlorophenyl)-2-(3,3-difluorocyclopentyl)-2-hydroxyacetate;hydrochloride (PubChem CID 22594496) has the molecular formula C20H26Cl2F2N2O3 and a molecular weight of 451.34 g/mol. Its IUPAC name is (1-methanimidoylpiperidin-4-yl)methyl 2-(4-chlorophenyl)-2-(3,3-difluorocyclopentyl)-2-hydroxyacetate;hydrochloride.

Molecular Properties

Compound Name(1-methanimidoylpiperidin-4-yl)methyl 2-(4-chlorophenyl)-2-(3,3-difluorocyclopentyl)-2-hydroxyacetate;hydrochloride
PubChem CID22594496
Molecular FormulaC20H26Cl2F2N2O3
Molecular Weight451.34 g/mol
Exact Mass450.13
IUPAC Name(1-methanimidoylpiperidin-4-yl)methyl 2-(4-chlorophenyl)-2-(3,3-difluorocyclopentyl)-2-hydroxyacetate;hydrochloride
SMILESCl.[H]/N=C/N1CCC(COC(=O)C(O)(c2ccc(Cl)cc2)C2CCC(F)(F)C2)CC1
InChIInChI=1S/C20H25ClF2N2O3.ClH/c21-17-3-1-15(2-4-17)20(27,16-5-8-19(22,23)11-16)18(26)28-12-14-6-9-25(13-24)10-7-14;/h1-4,13-14,16,24,27H,5-12H2;1H/b24-13+;
InChIKeyLEZXHRKABJUVFC-KEJAMGHHSA-N
XLogP4.25
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.34
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-methanimidoylpiperidin-4-yl)ethyl (2R)-2-(4-chlorophenyl)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetate
CID 90881930
2-(1-methanimidoylpiperidin-3-yl)ethyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate;hydrochloride
CID 22594576
(1-methanimidoylpyrrolidin-3-yl) 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594451
(2R)-2-(4-chlorophenyl)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetate
CID 152760791
4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594500
(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate
CID 91326372
3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 25003266
3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 25003265
(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide
CID 69081566
2-[3-[(4-fluorophenyl)methyl]-2-propan-2-yl-2H-imidazol-1-yl]ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 142696329
2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753730
(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-(4-methylphenyl)acetic acid
CID 69075532

Frequently Asked Questions

What is the IUPAC name of (1-methanimidoylpiperidin-4-yl)methyl 2-(4-chlorophenyl)-2-(3,3-difluorocyclopentyl)-2-hydroxyacetate;hydrochloride?
The IUPAC name of (1-methanimidoylpiperidin-4-yl)methyl 2-(4-chlorophenyl)-2-(3,3-difluorocyclopentyl)-2-hydroxyacetate;hydrochloride (CID 22594496) is (1-methanimidoylpiperidin-4-yl)methyl 2-(4-chlorophenyl)-2-(3,3-difluorocyclopentyl)-2-hydroxyacetate;hydrochloride.
What is the SMILES notation for (1-methanimidoylpiperidin-4-yl)methyl 2-(4-chlorophenyl)-2-(3,3-difluorocyclopentyl)-2-hydroxyacetate;hydrochloride?
The canonical SMILES for (1-methanimidoylpiperidin-4-yl)methyl 2-(4-chlorophenyl)-2-(3,3-difluorocyclopentyl)-2-hydroxyacetate;hydrochloride is Cl.[H]/N=C/N1CCC(COC(=O)C(O)(c2ccc(Cl)cc2)C2CCC(F)(F)C2)CC1.
What is the InChIKey of (1-methanimidoylpiperidin-4-yl)methyl 2-(4-chlorophenyl)-2-(3,3-difluorocyclopentyl)-2-hydroxyacetate;hydrochloride?
The InChIKey is LEZXHRKABJUVFC-KEJAMGHHSA-N. The full InChI is InChI=1S/C20H25ClF2N2O3.ClH/c21-17-3-1-15(2-4-17)20(27,16-5-8-19(22,23)11-16)18(26)28-12-14-6-9-25(13-24)10-7-14;/h1-4,13-14,16,24,27H,5-12H2;1H/b24-13+;.
What are the key properties of (1-methanimidoylpiperidin-4-yl)methyl 2-(4-chlorophenyl)-2-(3,3-difluorocyclopentyl)-2-hydroxyacetate;hydrochloride?
(1-methanimidoylpiperidin-4-yl)methyl 2-(4-chlorophenyl)-2-(3,3-difluorocyclopentyl)-2-hydroxyacetate;hydrochloride has a molecular weight of 451.34 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methanimidoylpiperidin-4-yl)methyl 2-(4-chlorophenyl)-2-(3,3-difluorocyclopentyl)-2-hydroxyacetate;hydrochloride is sourced from PubChem (CID 22594496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).