ethyl 3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate

C21H19F3N4O2 — CID 118092875

IUPACethyl 3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cn1
InChIInChI=1S/C21H19F3N4O2/c1-2-30-19(29)9-8-16-7-6-15(13-26-16)14-4-3-5-17(12-14)27-20-25-11-10-18(28-20)21(22,23)24/h3-7,10-13H,2,8-9H2,1H3,(H,25,27,28)
InChIKeyJSMXJPCEZINFIG-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.80
Rot. Bonds7

About ethyl 3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate

ethyl 3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate (PubChem CID 118092875) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is ethyl 3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate
PubChem CID118092875
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Nameethyl 3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cn1
InChIInChI=1S/C21H19F3N4O2/c1-2-30-19(29)9-8-16-7-6-15(13-26-16)14-4-3-5-17(12-14)27-20-25-11-10-18(28-20)21(22,23)24/h3-7,10-13H,2,8-9H2,1H3,(H,25,27,28)
InChIKeyJSMXJPCEZINFIG-UHFFFAOYSA-N
XLogP4.80
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate?
The IUPAC name of ethyl 3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate (CID 118092875) is ethyl 3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate.
What is the SMILES notation for ethyl 3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate?
The canonical SMILES for ethyl 3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate is CCOC(=O)CCc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cn1.
What is the InChIKey of ethyl 3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate?
The InChIKey is JSMXJPCEZINFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-2-30-19(29)9-8-16-7-6-15(13-26-16)14-4-3-5-17(12-14)27-20-25-11-10-18(28-20)21(22,23)24/h3-7,10-13H,2,8-9H2,1H3,(H,25,27,28).
What are the key properties of ethyl 3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate?
ethyl 3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate has a molecular weight of 416.40 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate is sourced from PubChem (CID 118092875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).