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

C24H16Cl2F3N3O2 — CID 58200180

IUPAC5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(pyridin-2-ylmethyl)-3H-isoindol-1-one
SMILESO=C1c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2CN1Cc1ccccn1
InChIInChI=1S/C24H16Cl2F3N3O2/c25-17-8-16(9-18(26)10-17)23(24(27,28)29)11-21(31-34-23)14-4-5-20-15(7-14)12-32(22(20)33)13-19-3-1-2-6-30-19/h1-10H,11-13H2
InChIKeyNXWGMYOJHYAULR-UHFFFAOYSA-N
MW506.31 g/mol
LogP6.13
Rot. Bonds4

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

5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(pyridin-2-ylmethyl)-3H-isoindol-1-one (PubChem CID 58200180) has the molecular formula C24H16Cl2F3N3O2 and a molecular weight of 506.31 g/mol. Its IUPAC name is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(pyridin-2-ylmethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(pyridin-2-ylmethyl)-3H-isoindol-1-one
PubChem CID58200180
Molecular FormulaC24H16Cl2F3N3O2
Molecular Weight506.31 g/mol
Exact Mass505.06
IUPAC Name5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(pyridin-2-ylmethyl)-3H-isoindol-1-one
SMILESO=C1c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2CN1Cc1ccccn1
InChIInChI=1S/C24H16Cl2F3N3O2/c25-17-8-16(9-18(26)10-17)23(24(27,28)29)11-21(31-34-23)14-4-5-20-15(7-14)12-32(22(20)33)13-19-3-1-2-6-30-19/h1-10H,11-13H2
InChIKeyNXWGMYOJHYAULR-UHFFFAOYSA-N
XLogP6.13
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.31
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(pyridin-2-ylmethyl)-3H-isoindol-1-one?
The IUPAC name of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(pyridin-2-ylmethyl)-3H-isoindol-1-one (CID 58200180) is 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(pyridin-2-ylmethyl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(pyridin-2-ylmethyl)-3H-isoindol-1-one?
The canonical SMILES for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(pyridin-2-ylmethyl)-3H-isoindol-1-one is O=C1c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2CN1Cc1ccccn1.
What is the InChIKey of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(pyridin-2-ylmethyl)-3H-isoindol-1-one?
The InChIKey is NXWGMYOJHYAULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2F3N3O2/c25-17-8-16(9-18(26)10-17)23(24(27,28)29)11-21(31-34-23)14-4-5-20-15(7-14)12-32(22(20)33)13-19-3-1-2-6-30-19/h1-10H,11-13H2.
What are the key properties of 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(pyridin-2-ylmethyl)-3H-isoindol-1-one?
5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(pyridin-2-ylmethyl)-3H-isoindol-1-one has a molecular weight of 506.31 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(pyridin-2-ylmethyl)-3H-isoindol-1-one is sourced from PubChem (CID 58200180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).