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

C22H20F3N3O2 — CID 118307629

IUPACethyl 3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C22H20F3N3O2/c1-2-30-20(29)10-9-15-5-3-6-16(13-15)17-7-4-8-18(14-17)27-21-26-12-11-19(28-21)22(23,24)25/h3-8,11-14H,2,9-10H2,1H3,(H,26,27,28)
InChIKeyVOXDKJVPZYMAPG-UHFFFAOYSA-N
MW415.42 g/mol
LogP5.40
Rot. Bonds7

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

ethyl 3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate (PubChem CID 118307629) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is ethyl 3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate
PubChem CID118307629
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Nameethyl 3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1
InChIInChI=1S/C22H20F3N3O2/c1-2-30-20(29)10-9-15-5-3-6-16(13-15)17-7-4-8-18(14-17)27-21-26-12-11-19(28-21)22(23,24)25/h3-8,11-14H,2,9-10H2,1H3,(H,26,27,28)
InChIKeyVOXDKJVPZYMAPG-UHFFFAOYSA-N
XLogP5.40
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate (CID 118307629) is ethyl 3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate is CCOC(=O)CCc1cccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)c1.
What is the InChIKey of ethyl 3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate?
The InChIKey is VOXDKJVPZYMAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-2-30-20(29)10-9-15-5-3-6-16(13-15)17-7-4-8-18(14-17)27-21-26-12-11-19(28-21)22(23,24)25/h3-8,11-14H,2,9-10H2,1H3,(H,26,27,28).
What are the key properties of ethyl 3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate?
ethyl 3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate has a molecular weight of 415.42 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate is sourced from PubChem (CID 118307629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).