1-[3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one

C26H24ClFN2O2 — CID 58096034

IUPAC1-[3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)C)cc(C3=NOC(c4ccc(Cl)cn4)C3)c2)c(F)c1
InChIInChI=1S/C26H24ClFN2O2/c1-15(2)8-25(31)19-11-17(21-6-4-16(3)9-22(21)28)10-18(12-19)24-13-26(32-30-24)23-7-5-20(27)14-29-23/h4-7,9-12,14-15,26H,8,13H2,1-3H3
InChIKeyOLMVRLAUXUDNTB-UHFFFAOYSA-N
MW450.94 g/mol
LogP6.94
Rot. Bonds6

About 1-[3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one

1-[3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one (PubChem CID 58096034) has the molecular formula C26H24ClFN2O2 and a molecular weight of 450.94 g/mol. Its IUPAC name is 1-[3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one
PubChem CID58096034
Molecular FormulaC26H24ClFN2O2
Molecular Weight450.94 g/mol
Exact Mass450.15
IUPAC Name1-[3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one
SMILESCc1ccc(-c2cc(C(=O)CC(C)C)cc(C3=NOC(c4ccc(Cl)cn4)C3)c2)c(F)c1
InChIInChI=1S/C26H24ClFN2O2/c1-15(2)8-25(31)19-11-17(21-6-4-16(3)9-22(21)28)10-18(12-19)24-13-26(32-30-24)23-7-5-20(27)14-29-23/h4-7,9-12,14-15,26H,8,13H2,1-3H3
InChIKeyOLMVRLAUXUDNTB-UHFFFAOYSA-N
XLogP6.94
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.94
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[5-(3-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one
CID 58096189
(3S)-3-cyclohexyl-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]butan-1-one
CID 58096076
(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
3-(6-chloro-3-pyridinyl)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propan-1-one
CID 58095960
3-cyclopropyl-1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]propan-1-one
CID 58096160
1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-5-ylpropan-1-one
CID 58096162
1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 58095952
3-(2-fluoro-4-methylphenyl)-N-(pyrazin-2-ylmethyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide
CID 88989825
3-(2-fluoro-4-methylphenyl)-N-[(4-methylphenyl)methyl]-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide
CID 88989786
3-(2-fluoro-4-methylphenyl)-5-[5-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide
CID 42632718
3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 42632764
N-[(1R)-1-(3,5-difluoro-2-pyridinyl)ethyl]-3-(5-methyl-2-pyridinyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)benzamide
CID 42632715

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one (CID 58096034) is 1-[3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one is Cc1ccc(-c2cc(C(=O)CC(C)C)cc(C3=NOC(c4ccc(Cl)cn4)C3)c2)c(F)c1.
What is the InChIKey of 1-[3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one?
The InChIKey is OLMVRLAUXUDNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN2O2/c1-15(2)8-25(31)19-11-17(21-6-4-16(3)9-22(21)28)10-18(12-19)24-13-26(32-30-24)23-7-5-20(27)14-29-23/h4-7,9-12,14-15,26H,8,13H2,1-3H3.
What are the key properties of 1-[3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one?
1-[3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one has a molecular weight of 450.94 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(5-chloro-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)phenyl]-3-methylbutan-1-one is sourced from PubChem (CID 58096034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).