3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,2-oxazol-3-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C28H27F3N6O4 — CID 46208737

IUPAC3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,2-oxazol-3-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2-c2ccon2)n1
InChIInChI=1S/C28H27F3N6O4/c1-37-12-9-18(10-13-37)33-25(38)17-7-8-22(24(15-17)39-2)34-27-32-16-20(28(29,30)31)26(35-27)41-23-6-4-3-5-19(23)21-11-14-40-36-21/h3-8,11,14-16,18H,9-10,12-13H2,1-2H3,(H,33,38)(H,32,34,35)
InChIKeyDANBJJPBOFDHRV-UHFFFAOYSA-N
MW568.56 g/mol
LogP5.52
Rot. Bonds8

About 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,2-oxazol-3-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,2-oxazol-3-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 46208737) has the molecular formula C28H27F3N6O4 and a molecular weight of 568.56 g/mol. Its IUPAC name is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,2-oxazol-3-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,2-oxazol-3-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID46208737
Molecular FormulaC28H27F3N6O4
Molecular Weight568.56 g/mol
Exact Mass568.20
IUPAC Name3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,2-oxazol-3-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2-c2ccon2)n1
InChIInChI=1S/C28H27F3N6O4/c1-37-12-9-18(10-13-37)33-25(38)17-7-8-22(24(15-17)39-2)34-27-32-16-20(28(29,30)31)26(35-27)41-23-6-4-3-5-19(23)21-11-14-40-36-21/h3-8,11,14-16,18H,9-10,12-13H2,1-2H3,(H,33,38)(H,32,34,35)
InChIKeyDANBJJPBOFDHRV-UHFFFAOYSA-N
XLogP5.52
TPSA114.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.56
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,2-oxazol-3-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,2-oxazol-3-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 46208737) is 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,2-oxazol-3-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,2-oxazol-3-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,2-oxazol-3-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2-c2ccon2)n1.
What is the InChIKey of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,2-oxazol-3-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is DANBJJPBOFDHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O4/c1-37-12-9-18(10-13-37)33-25(38)17-7-8-22(24(15-17)39-2)34-27-32-16-20(28(29,30)31)26(35-27)41-23-6-4-3-5-19(23)21-11-14-40-36-21/h3-8,11,14-16,18H,9-10,12-13H2,1-2H3,(H,33,38)(H,32,34,35).
What are the key properties of 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,2-oxazol-3-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,2-oxazol-3-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 568.56 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[2-(1,2-oxazol-3-yl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 46208737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).