4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C24H18F3N5O2 — CID 71602987

IUPAC4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H18F3N5O2/c1-34-21-8-7-15(22(33)30-18-6-2-5-17(13-18)24(25,26)27)12-20(21)32-23-29-11-9-19(31-23)16-4-3-10-28-14-16/h2-14H,1H3,(H,30,33)(H,29,31,32)
InChIKeyDRONEGLCUJHAAQ-UHFFFAOYSA-N
MW465.44 g/mol
LogP5.56
Rot. Bonds6

About 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide

4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 71602987) has the molecular formula C24H18F3N5O2 and a molecular weight of 465.44 g/mol. Its IUPAC name is 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID71602987
Molecular FormulaC24H18F3N5O2
Molecular Weight465.44 g/mol
Exact Mass465.14
IUPAC Name4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C24H18F3N5O2/c1-34-21-8-7-15(22(33)30-18-6-2-5-17(13-18)24(25,26)27)12-20(21)32-23-29-11-9-19(31-23)16-4-3-10-28-14-16/h2-14H,1H3,(H,30,33)(H,29,31,32)
InChIKeyDRONEGLCUJHAAQ-UHFFFAOYSA-N
XLogP5.56
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.44
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 71602987) is 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is DRONEGLCUJHAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N5O2/c1-34-21-8-7-15(22(33)30-18-6-2-5-17(13-18)24(25,26)27)12-20(21)32-23-29-11-9-19(31-23)16-4-3-10-28-14-16/h2-14H,1H3,(H,30,33)(H,29,31,32).
What are the key properties of 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 465.44 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 71602987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).