(2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone

C18H20ClN3O2 — CID 125175771

IUPAC(2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
SMILESCc1cncnc1C1CCN(C(=O)[C@H](O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H20ClN3O2/c1-12-10-20-11-21-16(12)13-6-8-22(9-7-13)18(24)17(23)14-2-4-15(19)5-3-14/h2-5,10-11,13,17,23H,6-9H2,1H3/t17-/m1/s1
InChIKeyKNVPFCNZPSOWGJ-QGZVFWFLSA-N
MW345.83 g/mol
LogP2.88
Rot. Bonds3

About (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone

(2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone (PubChem CID 125175771) has the molecular formula C18H20ClN3O2 and a molecular weight of 345.83 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
PubChem CID125175771
Molecular FormulaC18H20ClN3O2
Molecular Weight345.83 g/mol
Exact Mass345.12
IUPAC Name(2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
SMILESCc1cncnc1C1CCN(C(=O)[C@H](O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H20ClN3O2/c1-12-10-20-11-21-16(12)13-6-8-22(9-7-13)18(24)17(23)14-2-4-15(19)5-3-14/h2-5,10-11,13,17,23H,6-9H2,1H3/t17-/m1/s1
InChIKeyKNVPFCNZPSOWGJ-QGZVFWFLSA-N
XLogP2.88
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-N-[(2-cyanopyrimidin-4-yl)methyl]-2-[[(2S)-2-(3,5-dichlorophenyl)-2-hydroxyacetyl]amino]-3-methylpentanamide
CID 118711049
(2S)-2-(4-chlorophenyl)-1-[4-[6-(hydroxymethyl)-5-methylpyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 168294556
2-(2-Fluorophenyl)-1-{3-[5-(hydroxymethyl)-2-methylpyrimidin-4-YL]piperidin-1-YL}ethan-1-one
CID 132449979
N-[(2R)-2-(4-chlorophenyl)-2-hydroxybutyl]-4-cyclopropylpyrimidine-5-carboxamide
CID 164635574
2-[benzyl(methyl)amino]-N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-(2-fluorophenyl)-N-methylpyrimidine-5-carboxamide
CID 11191354
[2-[Benzyl(methyl)amino]-4-phenylpyrimidin-5-yl]-[2-[(3-chloro-4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 11203589
[2-[(3-Chloro-4-fluorophenyl)methyl-methylamino]-4-phenylpyrimidin-5-yl]-[2-[hydroxy(phenyl)methyl]piperidin-1-yl]methanone
CID 68644571
N-[2-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-fluoro-2-(propan-2-ylamino)pyrimidin-4-yl]benzamide
CID 69709309
2-(2,6-Difluorophenyl)-1-[4-[2-methyl-5-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 90101452
2-(2,6-Difluorophenyl)-1-[4-[5-(1-hydroxyethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 90102386
1-[3,3-Difluoro-4-[5-(hydroxymethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone
CID 118378068
2-(2,6-Difluorophenyl)-1-(4-(5-(hydroxymethyl)-2-methylpyrimidin-4-yl)piperidin-1-yl)ethanone
CID 118378359

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The IUPAC name of (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone (CID 125175771) is (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The canonical SMILES for (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone is Cc1cncnc1C1CCN(C(=O)[C@H](O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The InChIKey is KNVPFCNZPSOWGJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20ClN3O2/c1-12-10-20-11-21-16(12)13-6-8-22(9-7-13)18(24)17(23)14-2-4-15(19)5-3-14/h2-5,10-11,13,17,23H,6-9H2,1H3/t17-/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone?
(2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone has a molecular weight of 345.83 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-2-hydroxy-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 125175771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).