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

C28H30FN3O3 — CID 42632718

IUPAC3-(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
SMILESCc1ccc(-c2cc(C(=O)NC(C)C)cc(C3=NOC(c4cccc(C(C)(C)O)n4)C3)c2)c(F)c1
InChIInChI=1S/C28H30FN3O3/c1-16(2)30-27(33)20-13-18(21-10-9-17(3)11-22(21)29)12-19(14-20)24-15-25(35-32-24)23-7-6-8-26(31-23)28(4,5)34/h6-14,16,25,34H,15H2,1-5H3,(H,30,33)
InChIKeyNDPKBNVTHOCJGN-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.43
Rot. Bonds6

About 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

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 (PubChem CID 42632718) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID42632718
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Name3-(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
SMILESCc1ccc(-c2cc(C(=O)NC(C)C)cc(C3=NOC(c4cccc(C(C)(C)O)n4)C3)c2)c(F)c1
InChIInChI=1S/C28H30FN3O3/c1-16(2)30-27(33)20-13-18(21-10-9-17(3)11-22(21)29)12-19(14-20)24-15-25(35-32-24)23-7-6-8-26(31-23)28(4,5)34/h6-14,16,25,34H,15H2,1-5H3,(H,30,33)
InChIKeyNDPKBNVTHOCJGN-UHFFFAOYSA-N
XLogP5.43
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2cc(C(=O)NC(C)C)cc(C3=NOC(c4cccc(C(C)(C)O)n4)C3)c2)c(F)c1.
What is the InChIKey of 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?
The InChIKey is NDPKBNVTHOCJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-16(2)30-27(33)20-13-18(21-10-9-17(3)11-22(21)29)12-19(14-20)24-15-25(35-32-24)23-7-6-8-26(31-23)28(4,5)34/h6-14,16,25,34H,15H2,1-5H3,(H,30,33).
What are the key properties of 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?
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 has a molecular weight of 475.56 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42632718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).