(2R)-1-[4-(1-aminoethyl)piperidin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone

C20H28F2N2O2 — CID 54416153

IUPAC(2R)-1-[4-(1-aminoethyl)piperidin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone
SMILESCC(N)C1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIInChI=1S/C20H28F2N2O2/c1-14(23)15-8-11-24(12-9-15)18(25)20(26,16-5-3-2-4-6-16)17-7-10-19(21,22)13-17/h2-6,14-15,17,26H,7-13,23H2,1H3/t14?,17-,20+/m1/s1
InChIKeyVXOFYIXZCJGPCU-SBCCGAISSA-N
MW366.45 g/mol
LogP2.90
Rot. Bonds4

About (2R)-1-[4-(1-aminoethyl)piperidin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone

(2R)-1-[4-(1-aminoethyl)piperidin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone (PubChem CID 54416153) has the molecular formula C20H28F2N2O2 and a molecular weight of 366.45 g/mol. Its IUPAC name is (2R)-1-[4-(1-aminoethyl)piperidin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name(2R)-1-[4-(1-aminoethyl)piperidin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone
PubChem CID54416153
Molecular FormulaC20H28F2N2O2
Molecular Weight366.45 g/mol
Exact Mass366.21
IUPAC Name(2R)-1-[4-(1-aminoethyl)piperidin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone
SMILESCC(N)C1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1
InChIInChI=1S/C20H28F2N2O2/c1-14(23)15-8-11-24(12-9-15)18(25)20(26,16-5-3-2-4-6-16)17-7-10-19(21,22)13-17/h2-6,14-15,17,26H,7-13,23H2,1H3/t14?,17-,20+/m1/s1
InChIKeyVXOFYIXZCJGPCU-SBCCGAISSA-N
XLogP2.90
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-1-(3-methyl-2,8-diazaspiro[4.5]decan-8-yl)-2-phenylethanone
CID 54389127
(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetic acid;hydrobromide
CID 69081566
1-[4-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-phenylpropan-1-one;hydrochloride
CID 119517891
2-amino-1-[4-(1-aminoethyl)piperidin-1-yl]-2-phenylpropan-1-one
CID 122080376
(2R)-1-[4-(2-aminoethyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone
CID 54570002
(2R)-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-(4-methylphenyl)acetic acid
CID 69075532
4-aminobutyl 2-(3,3-difluorocyclopentyl)-2-hydroxy-2-phenylacetate
CID 22594500
2-(2-methyl-3-pentan-3-ylimidazol-1-ium-1-yl)ethyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate bromide
CID 25003615
3-(3-butyl-2-methyl-2H-imidazol-1-yl)propyl (2R)-2-[(1S)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetate
CID 25003266
1-[4-(1-aminoethyl)piperidin-1-yl]-2-methyl-2-(2-methylphenyl)propan-1-one
CID 119519268

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(1-aminoethyl)piperidin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone?
The IUPAC name of (2R)-1-[4-(1-aminoethyl)piperidin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone (CID 54416153) is (2R)-1-[4-(1-aminoethyl)piperidin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone.
What is the SMILES notation for (2R)-1-[4-(1-aminoethyl)piperidin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone?
The canonical SMILES for (2R)-1-[4-(1-aminoethyl)piperidin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone is CC(N)C1CCN(C(=O)[C@](O)(c2ccccc2)[C@@H]2CCC(F)(F)C2)CC1.
What is the InChIKey of (2R)-1-[4-(1-aminoethyl)piperidin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone?
The InChIKey is VXOFYIXZCJGPCU-SBCCGAISSA-N. The full InChI is InChI=1S/C20H28F2N2O2/c1-14(23)15-8-11-24(12-9-15)18(25)20(26,16-5-3-2-4-6-16)17-7-10-19(21,22)13-17/h2-6,14-15,17,26H,7-13,23H2,1H3/t14?,17-,20+/m1/s1.
What are the key properties of (2R)-1-[4-(1-aminoethyl)piperidin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone?
(2R)-1-[4-(1-aminoethyl)piperidin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone has a molecular weight of 366.45 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(1-aminoethyl)piperidin-1-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 54416153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).