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

C27H22Cl2F3N3O3 — CID 25217361

IUPAC4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-propanoyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCCC(=O)N(Cc1ccccn1)C(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C27H22Cl2F3N3O3/c1-3-24(36)35(15-21-6-4-5-9-33-21)25(37)22-8-7-17(10-16(22)2)23-14-26(38-34-23,27(30,31)32)18-11-19(28)13-20(29)12-18/h4-13H,3,14-15H2,1-2H3
InChIKeyRHJLFACXYRISSM-UHFFFAOYSA-N
MW564.39 g/mol
LogP6.86
Rot. Bonds6

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

4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-propanoyl-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 25217361) has the molecular formula C27H22Cl2F3N3O3 and a molecular weight of 564.39 g/mol. Its IUPAC name is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-propanoyl-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-propanoyl-N-(pyridin-2-ylmethyl)benzamide
PubChem CID25217361
Molecular FormulaC27H22Cl2F3N3O3
Molecular Weight564.39 g/mol
Exact Mass563.10
IUPAC Name4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-propanoyl-N-(pyridin-2-ylmethyl)benzamide
SMILESCCC(=O)N(Cc1ccccn1)C(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C
InChIInChI=1S/C27H22Cl2F3N3O3/c1-3-24(36)35(15-21-6-4-5-9-33-21)25(37)22-8-7-17(10-16(22)2)23-14-26(38-34-23,27(30,31)32)18-11-19(28)13-20(29)12-18/h4-13H,3,14-15H2,1-2H3
InChIKeyRHJLFACXYRISSM-UHFFFAOYSA-N
XLogP6.86
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.39
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-methyl-N-propanoyl-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-propanoyl-N-(pyridin-2-ylmethyl)benzamide (CID 25217361) is 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-propanoyl-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-methyl-N-propanoyl-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-propanoyl-N-(pyridin-2-ylmethyl)benzamide is CCC(=O)N(Cc1ccccn1)C(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C.
What is the InChIKey of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-propanoyl-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is RHJLFACXYRISSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2F3N3O3/c1-3-24(36)35(15-21-6-4-5-9-33-21)25(37)22-8-7-17(10-16(22)2)23-14-26(38-34-23,27(30,31)32)18-11-19(28)13-20(29)12-18/h4-13H,3,14-15H2,1-2H3.
What are the key properties of 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-propanoyl-N-(pyridin-2-ylmethyl)benzamide?
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-propanoyl-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 564.39 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-methyl-N-propanoyl-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 25217361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).