2-(3-chloro-4-fluorophenoxy)-1-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone

C23H22ClFN4O2 — CID 92565271

IUPAC2-(3-chloro-4-fluorophenoxy)-1-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
SMILESCc1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)COc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C23H22ClFN4O2/c1-15-27-13-18(16-7-9-26-10-8-16)23(28-15)21-4-2-3-11-29(21)22(30)14-31-17-5-6-20(25)19(24)12-17/h5-10,12-13,21H,2-4,11,14H2,1H3/t21-/m0/s1
InChIKeyQBRPTUZJOIEGLX-NRFANRHFSA-N
MW440.91 g/mol
LogP4.77
Rot. Bonds5

About 2-(3-chloro-4-fluorophenoxy)-1-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone

2-(3-chloro-4-fluorophenoxy)-1-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone (PubChem CID 92565271) has the molecular formula C23H22ClFN4O2 and a molecular weight of 440.91 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenoxy)-1-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenoxy)-1-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
PubChem CID92565271
Molecular FormulaC23H22ClFN4O2
Molecular Weight440.91 g/mol
Exact Mass440.14
IUPAC Name2-(3-chloro-4-fluorophenoxy)-1-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
SMILESCc1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)COc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C23H22ClFN4O2/c1-15-27-13-18(16-7-9-26-10-8-16)23(28-15)21-4-2-3-11-29(21)22(30)14-31-17-5-6-20(25)19(24)12-17/h5-10,12-13,21H,2-4,11,14H2,1H3/t21-/m0/s1
InChIKeyQBRPTUZJOIEGLX-NRFANRHFSA-N
XLogP4.77
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethoxyphenyl)-1-[(2R)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 92593696
2-(3-fluoro-4-methoxyphenyl)-1-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone
CID 92565278
(6-methoxy-3-pyridinyl)-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 92565288
1-[(2R)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92607197
1-[2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 110218261
2-(3-chlorophenyl)-1-[(2R)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95802254
3-(4-ethoxyphenyl)-1-[2-[2-methyl-5-(3-methyl-4-pyridinyl)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 110218288
1-[(2S)-2-[2-(dimethylamino)-5-pyridin-4-ylpyrimidin-4-yl]piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 92607196
1-[(2R)-2-[2-amino-5-(3-fluorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 95815187
2-(3-methoxyphenoxy)-1-[(2S)-2-pyridin-4-ylazepan-1-yl]ethanone
CID 94611215
2-(2-methoxy-4-methylphenoxy)-1-[2-(2-propyl-5-pyridin-4-ylpyrimidin-4-yl)pyrrolidin-1-yl]ethanone
CID 110218112
1-[2-[5-[(dimethylamino)methyl]-2-methylpyrimidin-4-yl]pyrrolidin-1-yl]-2-pyridin-3-yloxyethanone
CID 110116795

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenoxy)-1-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-chloro-4-fluorophenoxy)-1-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone (CID 92565271) is 2-(3-chloro-4-fluorophenoxy)-1-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-4-fluorophenoxy)-1-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-chloro-4-fluorophenoxy)-1-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone is Cc1ncc(-c2ccncc2)c([C@@H]2CCCCN2C(=O)COc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 2-(3-chloro-4-fluorophenoxy)-1-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
The InChIKey is QBRPTUZJOIEGLX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22ClFN4O2/c1-15-27-13-18(16-7-9-26-10-8-16)23(28-15)21-4-2-3-11-29(21)22(30)14-31-17-5-6-20(25)19(24)12-17/h5-10,12-13,21H,2-4,11,14H2,1H3/t21-/m0/s1.
What are the key properties of 2-(3-chloro-4-fluorophenoxy)-1-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone?
2-(3-chloro-4-fluorophenoxy)-1-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone has a molecular weight of 440.91 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenoxy)-1-[(2S)-2-(2-methyl-5-pyridin-4-ylpyrimidin-4-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 92565271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).