3-(2-fluoro-4-methylphenyl)-5-[5-(6-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide

C26H26FN3O2 — CID 42632940

IUPAC3-(2-fluoro-4-methylphenyl)-5-[5-(6-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)C)cc(C3=NOC(c4cccc(C)n4)C3)c2)c(F)c1
InChIInChI=1S/C26H26FN3O2/c1-15(2)28-26(31)20-12-18(21-9-8-16(3)10-22(21)27)11-19(13-20)24-14-25(32-30-24)23-7-5-6-17(4)29-23/h5-13,15,25H,14H2,1-4H3,(H,28,31)
InChIKeyIXGKUMOSWSJZJS-UHFFFAOYSA-N
MW431.51 g/mol
LogP5.51
Rot. Bonds5

About 3-(2-fluoro-4-methylphenyl)-5-[5-(6-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide

3-(2-fluoro-4-methylphenyl)-5-[5-(6-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide (PubChem CID 42632940) has the molecular formula C26H26FN3O2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-(2-fluoro-4-methylphenyl)-5-[5-(6-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-(2-fluoro-4-methylphenyl)-5-[5-(6-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide
PubChem CID42632940
Molecular FormulaC26H26FN3O2
Molecular Weight431.51 g/mol
Exact Mass431.20
IUPAC Name3-(2-fluoro-4-methylphenyl)-5-[5-(6-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide
SMILESCc1ccc(-c2cc(C(=O)NC(C)C)cc(C3=NOC(c4cccc(C)n4)C3)c2)c(F)c1
InChIInChI=1S/C26H26FN3O2/c1-15(2)28-26(31)20-12-18(21-9-8-16(3)10-22(21)27)11-19(13-20)24-14-25(32-30-24)23-7-5-6-17(4)29-23/h5-13,15,25H,14H2,1-4H3,(H,28,31)
InChIKeyIXGKUMOSWSJZJS-UHFFFAOYSA-N
XLogP5.51
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-methylphenyl)-5-[5-(6-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide?
The IUPAC name of 3-(2-fluoro-4-methylphenyl)-5-[5-(6-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide (CID 42632940) is 3-(2-fluoro-4-methylphenyl)-5-[5-(6-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-(2-fluoro-4-methylphenyl)-5-[5-(6-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-(2-fluoro-4-methylphenyl)-5-[5-(6-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide is Cc1ccc(-c2cc(C(=O)NC(C)C)cc(C3=NOC(c4cccc(C)n4)C3)c2)c(F)c1.
What is the InChIKey of 3-(2-fluoro-4-methylphenyl)-5-[5-(6-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide?
The InChIKey is IXGKUMOSWSJZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2/c1-15(2)28-26(31)20-12-18(21-9-8-16(3)10-22(21)27)11-19(13-20)24-14-25(32-30-24)23-7-5-6-17(4)29-23/h5-13,15,25H,14H2,1-4H3,(H,28,31).
What are the key properties of 3-(2-fluoro-4-methylphenyl)-5-[5-(6-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide?
3-(2-fluoro-4-methylphenyl)-5-[5-(6-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide has a molecular weight of 431.51 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-methylphenyl)-5-[5-(6-methyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 42632940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).