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

C29H20Cl2F3N3O2 — CID 66784106

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenyl-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(NCc1ccccn1)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1-c1ccccc1
InChIInChI=1S/C29H20Cl2F3N3O2/c30-21-13-20(14-22(31)15-21)28(29(32,33)34)16-26(37-39-28)19-9-10-24(25(12-19)18-6-2-1-3-7-18)27(38)36-17-23-8-4-5-11-35-23/h1-15H,16-17H2,(H,36,38)
InChIKeyKKKXXQZWDLBOPY-UHFFFAOYSA-N
MW570.40 g/mol
LogP7.57
Rot. Bonds6

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

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenyl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 66784106) has the molecular formula C29H20Cl2F3N3O2 and a molecular weight of 570.40 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenyl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenyl-N-(pyridin-2-ylmethyl)benzamide
PubChem CID66784106
Molecular FormulaC29H20Cl2F3N3O2
Molecular Weight570.40 g/mol
Exact Mass569.09
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenyl-N-(pyridin-2-ylmethyl)benzamide
SMILESO=C(NCc1ccccn1)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1-c1ccccc1
InChIInChI=1S/C29H20Cl2F3N3O2/c30-21-13-20(14-22(31)15-21)28(29(32,33)34)16-26(37-39-28)19-9-10-24(25(12-19)18-6-2-1-3-7-18)27(38)36-17-23-8-4-5-11-35-23/h1-15H,16-17H2,(H,36,38)
InChIKeyKKKXXQZWDLBOPY-UHFFFAOYSA-N
XLogP7.57
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.40
LogP ≤ 57.57
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-phenyl-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenyl-N-(pyridin-2-ylmethyl)benzamide (CID 66784106) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenyl-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-phenyl-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenyl-N-(pyridin-2-ylmethyl)benzamide is O=C(NCc1ccccn1)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1-c1ccccc1.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenyl-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is KKKXXQZWDLBOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2F3N3O2/c30-21-13-20(14-22(31)15-21)28(29(32,33)34)16-26(37-39-28)19-9-10-24(25(12-19)18-6-2-1-3-7-18)27(38)36-17-23-8-4-5-11-35-23/h1-15H,16-17H2,(H,36,38).
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenyl-N-(pyridin-2-ylmethyl)benzamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-phenyl-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 570.40 g/mol, XLogP of 7.57, 6 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-phenyl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 66784106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).