(2R)-1-[4-(2-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone

C20H26F2N2O2 — CID 54570002

IUPAC(2R)-1-[4-(2-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone
SMILESNCCC1=CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIInChI=1S/C20H26F2N2O2/c21-19(22)10-6-17(14-19)20(26,16-4-2-1-3-5-16)18(25)24-12-8-15(7-11-23)9-13-24/h1-5,8,17,26H,6-7,9-14,23H2/t17-,20+/m1/s1
InChIKeyZWOLLXLSHHEZOJ-XLIONFOSSA-N
MW364.44 g/mol
LogP2.82
Rot. Bonds5

About (2R)-1-[4-(2-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone

(2R)-1-[4-(2-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone (PubChem CID 54570002) has the molecular formula C20H26F2N2O2 and a molecular weight of 364.44 g/mol. Its IUPAC name is (2R)-1-[4-(2-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name(2R)-1-[4-(2-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone
PubChem CID54570002
Molecular FormulaC20H26F2N2O2
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name(2R)-1-[4-(2-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone
SMILESNCCC1=CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIInChI=1S/C20H26F2N2O2/c21-19(22)10-6-17(14-19)20(26,16-4-2-1-3-5-16)18(25)24-12-8-15(7-11-23)9-13-24/h1-5,8,17,26H,6-7,9-14,23H2/t17-,20+/m1/s1
InChIKeyZWOLLXLSHHEZOJ-XLIONFOSSA-N
XLogP2.82
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[4-(1-aminoethyl)piperidin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone
CID 54416153
1-(4-acetylpiperidin-1-yl)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylethanone
CID 23282926
(2R)-1-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone;hydrochloride
CID 70262560
(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide
CID 69081566
4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594500
(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-1-(3-methyl-2,8-diazaspiro[4.5]decan-8-yl)-2-phenylethanone
CID 54389127
(2R)-N-(1-benzylpiperidin-4-yl)-2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetamide
CID 102016686
N-[1-[(3,5-diaminophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide
CID 174397651
(4-hydroxypiperidin-4-yl)methyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594642
2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl (2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 24753730
3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 25003266
(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 (2R)-1-[4-(2-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone?
The IUPAC name of (2R)-1-[4-(2-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone (CID 54570002) is (2R)-1-[4-(2-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for (2R)-1-[4-(2-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for (2R)-1-[4-(2-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone is NCCC1=CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1.
What is the InChIKey of (2R)-1-[4-(2-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone?
The InChIKey is ZWOLLXLSHHEZOJ-XLIONFOSSA-N. The full InChI is InChI=1S/C20H26F2N2O2/c21-19(22)10-6-17(14-19)20(26,16-4-2-1-3-5-16)18(25)24-12-8-15(7-11-23)9-13-24/h1-5,8,17,26H,6-7,9-14,23H2/t17-,20+/m1/s1.
What are the key properties of (2R)-1-[4-(2-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone?
(2R)-1-[4-(2-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone has a molecular weight of 364.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(2-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 54570002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).