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

C27H28FN3O2 — CID 42632747

IUPAC3-[5-(4-ethyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide
SMILESCCc1ccnc(C2CC(c3cc(C(=O)NC(C)C)cc(-c4ccc(C)cc4F)c3)=NO2)c1
InChIInChI=1S/C27H28FN3O2/c1-5-18-8-9-29-25(11-18)26-15-24(31-33-26)20-12-19(22-7-6-17(4)10-23(22)28)13-21(14-20)27(32)30-16(2)3/h6-14,16,26H,5,15H2,1-4H3,(H,30,32)
InChIKeyQVKJRSNBJPXIQI-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.76
Rot. Bonds6

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

3-[5-(4-ethyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide (PubChem CID 42632747) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is 3-[5-(4-ethyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[5-(4-ethyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide
PubChem CID42632747
Molecular FormulaC27H28FN3O2
Molecular Weight445.54 g/mol
Exact Mass445.22
IUPAC Name3-[5-(4-ethyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide
SMILESCCc1ccnc(C2CC(c3cc(C(=O)NC(C)C)cc(-c4ccc(C)cc4F)c3)=NO2)c1
InChIInChI=1S/C27H28FN3O2/c1-5-18-8-9-29-25(11-18)26-15-24(31-33-26)20-12-19(22-7-6-17(4)10-23(22)28)13-21(14-20)27(32)30-16(2)3/h6-14,16,26H,5,15H2,1-4H3,(H,30,32)
InChIKeyQVKJRSNBJPXIQI-UHFFFAOYSA-N
XLogP5.76
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[5-(4-ethyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-ethyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide?
The IUPAC name of 3-[5-(4-ethyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide (CID 42632747) is 3-[5-(4-ethyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[5-(4-ethyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[5-(4-ethyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide is CCc1ccnc(C2CC(c3cc(C(=O)NC(C)C)cc(-c4ccc(C)cc4F)c3)=NO2)c1.
What is the InChIKey of 3-[5-(4-ethyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide?
The InChIKey is QVKJRSNBJPXIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2/c1-5-18-8-9-29-25(11-18)26-15-24(31-33-26)20-12-19(22-7-6-17(4)10-23(22)28)13-21(14-20)27(32)30-16(2)3/h6-14,16,26H,5,15H2,1-4H3,(H,30,32).
What are the key properties of 3-[5-(4-ethyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide?
3-[5-(4-ethyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide has a molecular weight of 445.54 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-ethyl-2-pyridinyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(2-fluoro-4-methylphenyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 42632747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).