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

C25H25F4N5O3 — CID 58525337

IUPAC2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2)n1
InChIInChI=1S/C25H25F4N5O3/c1-34-10-8-15(9-11-34)31-22(35)17-12-21(36-2)20(13-19(17)26)32-24-30-14-18(25(27,28)29)23(33-24)37-16-6-4-3-5-7-16/h3-7,12-15H,8-11H2,1-2H3,(H,31,35)(H,30,32,33)
InChIKeyCCEJPJMKRNUWMZ-UHFFFAOYSA-N
MW519.50 g/mol
LogP5.00
Rot. Bonds7

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

2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58525337) has the molecular formula C25H25F4N5O3 and a molecular weight of 519.50 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58525337
Molecular FormulaC25H25F4N5O3
Molecular Weight519.50 g/mol
Exact Mass519.19
IUPAC Name2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2)n1
InChIInChI=1S/C25H25F4N5O3/c1-34-10-8-15(9-11-34)31-22(35)17-12-21(36-2)20(13-19(17)26)32-24-30-14-18(25(27,28)29)23(33-24)37-16-6-4-3-5-7-16/h3-7,12-15H,8-11H2,1-2H3,(H,31,35)(H,30,32,33)
InChIKeyCCEJPJMKRNUWMZ-UHFFFAOYSA-N
XLogP5.00
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58525337) is 2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc(C(F)(F)F)c(Oc2ccccc2)n1.
What is the InChIKey of 2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is CCEJPJMKRNUWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N5O3/c1-34-10-8-15(9-11-34)31-22(35)17-12-21(36-2)20(13-19(17)26)32-24-30-14-18(25(27,28)29)23(33-24)37-16-6-4-3-5-7-16/h3-7,12-15H,8-11H2,1-2H3,(H,31,35)(H,30,32,33).
What are the key properties of 2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 519.50 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-phenoxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58525337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).