[3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C20H20FN5O3 — CID 100630711

IUPAC[3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESC[C@H](O)c1c(-c2ccc(F)cc2)noc1C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H20FN5O3/c1-13(27)16-17(14-3-5-15(21)6-4-14)24-29-18(16)19(28)25-9-11-26(12-10-25)20-22-7-2-8-23-20/h2-8,13,27H,9-12H2,1H3/t13-/m0/s1
InChIKeyXYEYWRJEFCXLBV-ZDUSSCGKSA-N
MW397.41 g/mol
LogP2.29
Rot. Bonds4

About [3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 100630711) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID100630711
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name[3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESC[C@H](O)c1c(-c2ccc(F)cc2)noc1C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H20FN5O3/c1-13(27)16-17(14-3-5-15(21)6-4-14)24-29-18(16)19(28)25-9-11-26(12-10-25)20-22-7-2-8-23-20/h2-8,13,27H,9-12H2,1H3/t13-/m0/s1
InChIKeyXYEYWRJEFCXLBV-ZDUSSCGKSA-N
XLogP2.29
TPSA95.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 100630826
1-[4-[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 162803835
[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 124877054
1-[4-[3-(4-chlorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 124877644
1-[4-[4-(1-hydroxyethyl)-3-(4-methoxyphenyl)-1,2-oxazole-5-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 162981738
1-[4-[3-(4-fluorophenyl)-5-(1-hydroxyethyl)-1,2-oxazole-4-carbonyl]piperazin-1-yl]ethanone
CID 162913152
[4-(4-fluorophenyl)piperazin-1-yl]-[5-(1-hydroxyethyl)-3-phenyl-1,2-oxazol-4-yl]methanone
CID 162800213
[3-(4-fluorophenyl)-4-(1-hydroxyethyl)-1,2-oxazol-5-yl]-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 162800426
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 9269371
3-(4-fluorophenyl)-4-methyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)pentan-1-one
CID 110355854
3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-N-(2,2,2-trifluoroethyl)-1,2-oxazole-5-carboxamide
CID 100630633
N-cyclohexyl-N-ethyl-3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazole-5-carboxamide
CID 100630418

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 100630711) is [3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is C[C@H](O)c1c(-c2ccc(F)cc2)noc1C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is XYEYWRJEFCXLBV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20FN5O3/c1-13(27)16-17(14-3-5-15(21)6-4-14)24-29-18(16)19(28)25-9-11-26(12-10-25)20-22-7-2-8-23-20/h2-8,13,27H,9-12H2,1H3/t13-/m0/s1.
What are the key properties of [3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 397.41 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-4-[(1S)-1-hydroxyethyl]-1,2-oxazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 100630711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).