2-(4-fluorophenyl)-1-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone

C22H24FN5O — CID 125017854

IUPAC2-(4-fluorophenyl)-1-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
SMILESCn1ccnc1-c1cc(C[C@@H]2CCCN(C(=O)Cc3ccc(F)cc3)C2)ncn1
InChIInChI=1S/C22H24FN5O/c1-27-10-8-24-22(27)20-13-19(25-15-26-20)11-17-3-2-9-28(14-17)21(29)12-16-4-6-18(23)7-5-16/h4-8,10,13,15,17H,2-3,9,11-12,14H2,1H3/t17-/m0/s1
InChIKeyXKHQFCWTEMXFMF-KRWDZBQOSA-N
MW393.47 g/mol
LogP3.04
Rot. Bonds5

About 2-(4-fluorophenyl)-1-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone

2-(4-fluorophenyl)-1-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone (PubChem CID 125017854) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
PubChem CID125017854
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC Name2-(4-fluorophenyl)-1-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone
SMILESCn1ccnc1-c1cc(C[C@@H]2CCCN(C(=O)Cc3ccc(F)cc3)C2)ncn1
InChIInChI=1S/C22H24FN5O/c1-27-10-8-24-22(27)20-13-19(25-15-26-20)11-17-3-2-9-28(14-17)21(29)12-16-4-6-18(23)7-5-16/h4-8,10,13,15,17H,2-3,9,11-12,14H2,1H3/t17-/m0/s1
InChIKeyXKHQFCWTEMXFMF-KRWDZBQOSA-N
XLogP3.04
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3,3-dimethyl-1-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]butan-1-one
CID 124949985
cyclobutyl-[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone
CID 125025489
1H-indazol-3-yl-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]methanone
CID 124954810
[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 124991197
(3-fluorophenyl)-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]pyrrolidin-1-yl]methanone
CID 125007681
6-[[1-[2-(4-fluorophenyl)acetyl]azepan-4-yl]methyl]pyrimidine-4-carboxamide
CID 110110360
2-(4-fluorophenyl)-1-[(6S)-6-[(6-methylpyrimidin-4-yl)methyl]-1,4-oxazepan-4-yl]ethanone
CID 124947573
4-(1-methylimidazol-2-yl)-6-[[(3S)-pyrrolidin-3-yl]methyl]pyrimidine
CID 124641296
2-(4-fluorophenyl)-1-[3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]ethanone
CID 110106592
1-[(6R)-6-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 95815440
2-(4-fluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 2915380
1-[3-[(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyrimidin-4-ylpropan-1-one
CID 126776469

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone (CID 125017854) is 2-(4-fluorophenyl)-1-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone is Cn1ccnc1-c1cc(C[C@@H]2CCCN(C(=O)Cc3ccc(F)cc3)C2)ncn1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone?
The InChIKey is XKHQFCWTEMXFMF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24FN5O/c1-27-10-8-24-22(27)20-13-19(25-15-26-20)11-17-3-2-9-28(14-17)21(29)12-16-4-6-18(23)7-5-16/h4-8,10,13,15,17H,2-3,9,11-12,14H2,1H3/t17-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-1-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone has a molecular weight of 393.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[(3S)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 125017854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).