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

C23H16Cl2F3N3O2 — CID 44602783

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(NCc1ccccn1)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C23H16Cl2F3N3O2/c24-17-9-16(10-18(25)11-17)22(23(26,27)28)12-20(31-33-22)14-4-6-15(7-5-14)21(32)30-13-19-3-1-2-8-29-19/h1-11H,12-13H2,(H,30,32)
InChIKeyPJWNXQWVUYZPCU-UHFFFAOYSA-N
MW494.30 g/mol
LogP5.90
Rot. Bonds5

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

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 44602783) has the molecular formula C23H16Cl2F3N3O2 and a molecular weight of 494.30 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)benzamide
PubChem CID44602783
Molecular FormulaC23H16Cl2F3N3O2
Molecular Weight494.30 g/mol
Exact Mass493.06
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(NCc1ccccn1)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C23H16Cl2F3N3O2/c24-17-9-16(10-18(25)11-17)22(23(26,27)28)12-20(31-33-22)14-4-6-15(7-5-14)21(32)30-13-19-3-1-2-8-29-19/h1-11H,12-13H2,(H,30,32)
InChIKeyPJWNXQWVUYZPCU-UHFFFAOYSA-N
XLogP5.90
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.30
LogP ≤ 55.90
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]-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)benzamide (CID 44602783) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)benzamide is O=C(NCc1ccccn1)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is PJWNXQWVUYZPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F3N3O2/c24-17-9-16(10-18(25)11-17)22(23(26,27)28)12-20(31-33-22)14-4-6-15(7-5-14)21(32)30-13-19-3-1-2-8-29-19/h1-11H,12-13H2,(H,30,32).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)benzamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 494.30 g/mol, XLogP of 5.90, 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]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 44602783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).