4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide

C23H15Cl2F4N3O2 — CID 86611469

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(NCc1ccccn1)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1F
InChIInChI=1S/C23H15Cl2F4N3O2/c24-15-8-14(9-16(25)10-15)22(23(27,28)29)11-20(32-34-22)13-4-5-18(19(26)7-13)21(33)31-12-17-3-1-2-6-30-17/h1-10H,11-12H2,(H,31,33)
InChIKeyDBDCHUVHTOQGCG-UHFFFAOYSA-N
MW512.29 g/mol
LogP6.04
Rot. Bonds5

About 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 86611469) has the molecular formula C23H15Cl2F4N3O2 and a molecular weight of 512.29 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide
PubChem CID86611469
Molecular FormulaC23H15Cl2F4N3O2
Molecular Weight512.29 g/mol
Exact Mass511.05
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(NCc1ccccn1)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1F
InChIInChI=1S/C23H15Cl2F4N3O2/c24-15-8-14(9-16(25)10-15)22(23(27,28)29)11-20(32-34-22)13-4-5-18(19(26)7-13)21(33)31-12-17-3-1-2-6-30-17/h1-10H,11-12H2,(H,31,33)
InChIKeyDBDCHUVHTOQGCG-UHFFFAOYSA-N
XLogP6.04
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.29
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide (CID 86611469) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide is O=C(NCc1ccccn1)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1F.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is DBDCHUVHTOQGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2F4N3O2/c24-15-8-14(9-16(25)10-15)22(23(27,28)29)11-20(32-34-22)13-4-5-18(19(26)7-13)21(33)31-12-17-3-1-2-6-30-17/h1-10H,11-12H2,(H,31,33).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 512.29 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluoro-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 86611469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).