1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one

C27H24FN5O2 — CID 58096053

IUPAC1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)c3ncn[nH]3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C27H24FN5O2/c1-16-6-7-21(22(28)9-16)18-11-19(24-14-26(35-33-24)23-5-3-4-8-29-23)13-20(12-18)25(34)10-17(2)27-30-15-31-32-27/h3-9,11-13,15,17,26H,10,14H2,1-2H3,(H,30,31,32)
InChIKeySJYQCTFHPIJRHC-UHFFFAOYSA-N
MW469.52 g/mol
LogP5.56
Rot. Bonds7

About 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one

1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one (PubChem CID 58096053) has the molecular formula C27H24FN5O2 and a molecular weight of 469.52 g/mol. Its IUPAC name is 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one.

Molecular Properties

Compound Name1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one
PubChem CID58096053
Molecular FormulaC27H24FN5O2
Molecular Weight469.52 g/mol
Exact Mass469.19
IUPAC Name1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)c3ncn[nH]3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C27H24FN5O2/c1-16-6-7-21(22(28)9-16)18-11-19(24-14-26(35-33-24)23-5-3-4-8-29-23)13-20(12-18)25(34)10-17(2)27-30-15-31-32-27/h3-9,11-13,15,17,26H,10,14H2,1-2H3,(H,30,31,32)
InChIKeySJYQCTFHPIJRHC-UHFFFAOYSA-N
XLogP5.56
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one with MolForge

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Related Compounds

3-(2-fluoro-4-methylphenyl)-N-propan-2-yl-5-[5-(6-pyrazol-1-yl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]benzamide
CID 42632763
4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylic acid
CID 56984630
1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)butan-1-one
CID 58095937
(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]butan-1-one
CID 58096004
1-[3-(2-Fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylbutan-1-one
CID 58096037
1-[3-(2-Fluoro-4-methylphenyl)-5-[5-(6-pyrazol-1-yl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-methylbutan-1-one
CID 58096049
1-[3-(2-Fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 58096093
[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone
CID 58096100
(3R)-1-[3-(2-fluoro-4-methylphenyl)-5-[(5S)-5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one
CID 58096105
1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]propan-1-one
CID 58096107
1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]propan-1-one
CID 58096142
1-[3-(2-Fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one
CID 58096154

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one?
The IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one (CID 58096053) is 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one.
What is the SMILES notation for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one?
The canonical SMILES for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one is Cc1ccc(-c2cc(C(=O)CC(C)c3ncn[nH]3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1.
What is the InChIKey of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one?
The InChIKey is SJYQCTFHPIJRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O2/c1-16-6-7-21(22(28)9-16)18-11-19(24-14-26(35-33-24)23-5-3-4-8-29-23)13-20(12-18)25(34)10-17(2)27-30-15-31-32-27/h3-9,11-13,15,17,26H,10,14H2,1-2H3,(H,30,31,32).
What are the key properties of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one?
1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one has a molecular weight of 469.52 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(1H-1,2,4-triazol-5-yl)butan-1-one is sourced from PubChem (CID 58096053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).