4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide

C28H24F3N5O3 — CID 16108990

IUPAC4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzamide
SMILESCC1=C(C=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(F)(F)F)N3CCOCC3)OC4=C(C=CC=N4)C5=NC=NC=C5
InChIInChI=1S/C28H24F3N5O3/c1-18-4-5-19(15-25(18)39-27-21(3-2-9-33-27)22-8-10-32-17-34-22)26(37)35-23-16-20(28(29,30)31)6-7-24(23)36-11-13-38-14-12-36/h2-10,15-17H,11-14H2,1H3,(H,35,37)
InChIKeyCWCDKJWYUZLNHQ-UHFFFAOYSA-N
MW535.50 g/mol
LogP4.50
Rot. Bonds6

About 4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide

4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide (PubChem CID 16108990) has the molecular formula C28H24F3N5O3 and a molecular weight of 535.50 g/mol. Its IUPAC name is 4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzamide.

Molecular Properties

Compound Name4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
PubChem CID16108990
Molecular FormulaC28H24F3N5O3
Molecular Weight535.50 g/mol
Exact Mass535.18
IUPAC Name4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzamide
SMILESCC1=C(C=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(F)(F)F)N3CCOCC3)OC4=C(C=CC=N4)C5=NC=NC=C5
InChIInChI=1S/C28H24F3N5O3/c1-18-4-5-19(15-25(18)39-27-21(3-2-9-33-27)22-8-10-32-17-34-22)26(37)35-23-16-20(28(29,30)31)6-7-24(23)36-11-13-38-14-12-36/h2-10,15-17H,11-14H2,1H3,(H,35,37)
InChIKeyCWCDKJWYUZLNHQ-UHFFFAOYSA-N
XLogP4.50
TPSA89.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity799

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.50
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide?
The IUPAC name of 4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide (CID 16108990) is 4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzamide.
What is the SMILES notation for 4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide?
The canonical SMILES for 4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide is CC1=C(C=C(C=C1)C(=O)NC2=C(C=CC(=C2)C(F)(F)F)N3CCOCC3)OC4=C(C=CC=N4)C5=NC=NC=C5.
What is the InChIKey of 4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide?
The InChIKey is CWCDKJWYUZLNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O3/c1-18-4-5-19(15-25(18)39-27-21(3-2-9-33-27)22-8-10-32-17-34-22)26(37)35-23-16-20(28(29,30)31)6-7-24(23)36-11-13-38-14-12-36/h2-10,15-17H,11-14H2,1H3,(H,35,37).
What are the key properties of 4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide?
4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide has a molecular weight of 535.50 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide is sourced from PubChem (CID 16108990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).