2-(1-methanimidoylpiperidin-4-yl)ethyl (2R)-2-(4-chlorophenyl)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetate

C21H27ClF2N2O3 — CID 90881930

IUPAC2-(1-methanimidoylpiperidin-4-yl)ethyl (2R)-2-(4-chlorophenyl)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetate
SMILES[H]/N=C/N1CCC(CCOC(=O)[C@](O)(c2ccc(Cl)cc2)[C@@H]2CCC(F)(F)C2)CC1
InChIInChI=1S/C21H27ClF2N2O3/c22-18-3-1-16(2-4-18)21(28,17-5-9-20(23,24)13-17)19(27)29-12-8-15-6-10-26(14-25)11-7-15/h1-4,14-15,17,25,28H,5-13H2/b25-14+/t17-,21+/m1/s1
InChIKeyQTPWSQUYISWNFH-JKWRJKHLSA-N
MW428.91 g/mol
LogP4.22
Rot. Bonds7

About 2-(1-methanimidoylpiperidin-4-yl)ethyl (2R)-2-(4-chlorophenyl)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetate

2-(1-methanimidoylpiperidin-4-yl)ethyl (2R)-2-(4-chlorophenyl)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetate (PubChem CID 90881930) has the molecular formula C21H27ClF2N2O3 and a molecular weight of 428.91 g/mol. Its IUPAC name is 2-(1-methanimidoylpiperidin-4-yl)ethyl (2R)-2-(4-chlorophenyl)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetate.

Molecular Properties

Compound Name2-(1-methanimidoylpiperidin-4-yl)ethyl (2R)-2-(4-chlorophenyl)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetate
PubChem CID90881930
Molecular FormulaC21H27ClF2N2O3
Molecular Weight428.91 g/mol
Exact Mass428.17
IUPAC Name2-(1-methanimidoylpiperidin-4-yl)ethyl (2R)-2-(4-chlorophenyl)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetate
SMILES[H]/N=C/N1CCC(CCOC(=O)[C@](O)(c2ccc(Cl)cc2)[C@@H]2CCC(F)(F)C2)CC1
InChIInChI=1S/C21H27ClF2N2O3/c22-18-3-1-16(2-4-18)21(28,17-5-9-20(23,24)13-17)19(27)29-12-8-15-6-10-26(14-25)11-7-15/h1-4,14-15,17,25,28H,5-13H2/b25-14+/t17-,21+/m1/s1
InChIKeyQTPWSQUYISWNFH-JKWRJKHLSA-N
XLogP4.22
TPSA73.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.91
LogP ≤ 54.22
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

(1-methanimidoylpiperidin-4-yl)methyl 2-(4-chlorophenyl)-2-(3,3-difluorocyclopentyl)-2-hydroxyacetate;hydrochloride
CID 22594496
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-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594642
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
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
3-(2,3-dimethylimidazol-3-ium-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 57463237
2-(3-methyl-2-propan-2-ylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate iodide
CID 24753642
(3,3-dimethyl-3-azoniabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 25031749

Frequently Asked Questions

What is the IUPAC name of 2-(1-methanimidoylpiperidin-4-yl)ethyl (2R)-2-(4-chlorophenyl)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetate?
The IUPAC name of 2-(1-methanimidoylpiperidin-4-yl)ethyl (2R)-2-(4-chlorophenyl)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetate (CID 90881930) is 2-(1-methanimidoylpiperidin-4-yl)ethyl (2R)-2-(4-chlorophenyl)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetate.
What is the SMILES notation for 2-(1-methanimidoylpiperidin-4-yl)ethyl (2R)-2-(4-chlorophenyl)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetate?
The canonical SMILES for 2-(1-methanimidoylpiperidin-4-yl)ethyl (2R)-2-(4-chlorophenyl)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetate is [H]/N=C/N1CCC(CCOC(=O)[C@](O)(c2ccc(Cl)cc2)[C@@H]2CCC(F)(F)C2)CC1.
What is the InChIKey of 2-(1-methanimidoylpiperidin-4-yl)ethyl (2R)-2-(4-chlorophenyl)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetate?
The InChIKey is QTPWSQUYISWNFH-JKWRJKHLSA-N. The full InChI is InChI=1S/C21H27ClF2N2O3/c22-18-3-1-16(2-4-18)21(28,17-5-9-20(23,24)13-17)19(27)29-12-8-15-6-10-26(14-25)11-7-15/h1-4,14-15,17,25,28H,5-13H2/b25-14+/t17-,21+/m1/s1.
What are the key properties of 2-(1-methanimidoylpiperidin-4-yl)ethyl (2R)-2-(4-chlorophenyl)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetate?
2-(1-methanimidoylpiperidin-4-yl)ethyl (2R)-2-(4-chlorophenyl)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetate has a molecular weight of 428.91 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methanimidoylpiperidin-4-yl)ethyl (2R)-2-(4-chlorophenyl)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxyacetate is sourced from PubChem (CID 90881930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).