ethyl 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate

C21H18F3N3O2 — CID 129010751

IUPACethyl 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cc1
InChIInChI=1S/C21H18F3N3O2/c1-2-29-19(28)12-14-6-8-15(9-7-14)16-4-3-5-17(13-16)26-20-25-11-10-18(27-20)21(22,23)24/h3-11,13H,2,12H2,1H3,(H,25,26,27)
InChIKeyVQTXDXKJTSNMCY-UHFFFAOYSA-N
MW401.39 g/mol
LogP5.01
Rot. Bonds6

About ethyl 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate

ethyl 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate (PubChem CID 129010751) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is ethyl 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate
PubChem CID129010751
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Nameethyl 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cc1
InChIInChI=1S/C21H18F3N3O2/c1-2-29-19(28)12-14-6-8-15(9-7-14)16-4-3-5-17(13-16)26-20-25-11-10-18(27-20)21(22,23)24/h3-11,13H,2,12H2,1H3,(H,25,26,27)
InChIKeyVQTXDXKJTSNMCY-UHFFFAOYSA-N
XLogP5.01
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.39
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate (CID 129010751) is ethyl 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cc1.
What is the InChIKey of ethyl 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate?
The InChIKey is VQTXDXKJTSNMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c1-2-29-19(28)12-14-6-8-15(9-7-14)16-4-3-5-17(13-16)26-20-25-11-10-18(27-20)21(22,23)24/h3-11,13H,2,12H2,1H3,(H,25,26,27).
What are the key properties of ethyl 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate?
ethyl 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate has a molecular weight of 401.39 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]acetate is sourced from PubChem (CID 129010751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).