2-[3-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide

C20H17F4N5O2 — CID 118729109

IUPAC2-[3-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C20H17F4N5O2/c1-25-17(30)11-31-15-4-2-3-14(9-15)28-19-26-10-16(21)18(29-19)27-13-7-5-12(6-8-13)20(22,23)24/h2-10H,11H2,1H3,(H,25,30)(H2,26,27,28,29)
InChIKeyIBEKNRXRNSRJCS-UHFFFAOYSA-N
MW435.38 g/mol
LogP4.25
Rot. Bonds7

About 2-[3-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide

2-[3-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (PubChem CID 118729109) has the molecular formula C20H17F4N5O2 and a molecular weight of 435.38 g/mol. Its IUPAC name is 2-[3-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[3-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
PubChem CID118729109
Molecular FormulaC20H17F4N5O2
Molecular Weight435.38 g/mol
Exact Mass435.13
IUPAC Name2-[3-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
SMILESCNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(C(F)(F)F)cc3)n2)c1
InChIInChI=1S/C20H17F4N5O2/c1-25-17(30)11-31-15-4-2-3-14(9-15)28-19-26-10-16(21)18(29-19)27-13-7-5-12(6-8-13)20(22,23)24/h2-10H,11H2,1H3,(H,25,30)(H2,26,27,28,29)
InChIKeyIBEKNRXRNSRJCS-UHFFFAOYSA-N
XLogP4.25
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.38
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The IUPAC name of 2-[3-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide (CID 118729109) is 2-[3-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[3-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[3-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide is CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc(C(F)(F)F)cc3)n2)c1.
What is the InChIKey of 2-[3-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
The InChIKey is IBEKNRXRNSRJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N5O2/c1-25-17(30)11-31-15-4-2-3-14(9-15)28-19-26-10-16(21)18(29-19)27-13-7-5-12(6-8-13)20(22,23)24/h2-10H,11H2,1H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of 2-[3-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide?
2-[3-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide has a molecular weight of 435.38 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-fluoro-4-[4-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide is sourced from PubChem (CID 118729109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).