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

C23H22F3N3O2 — CID 118307527

IUPACethyl 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cc1
InChIInChI=1S/C23H22F3N3O2/c1-3-31-21(30)9-6-16-4-7-17(8-5-16)18-12-15(2)13-19(14-18)28-22-27-11-10-20(29-22)23(24,25)26/h4-5,7-8,10-14H,3,6,9H2,1-2H3,(H,27,28,29)
InChIKeyKPEGUWOKROYOMY-UHFFFAOYSA-N
MW429.44 g/mol
LogP5.71
Rot. Bonds7

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

ethyl 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate (PubChem CID 118307527) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is ethyl 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate
PubChem CID118307527
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Nameethyl 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cc1
InChIInChI=1S/C23H22F3N3O2/c1-3-31-21(30)9-6-16-4-7-17(8-5-16)18-12-15(2)13-19(14-18)28-22-27-11-10-20(29-22)23(24,25)26/h4-5,7-8,10-14H,3,6,9H2,1-2H3,(H,27,28,29)
InChIKeyKPEGUWOKROYOMY-UHFFFAOYSA-N
XLogP5.71
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate (CID 118307527) is ethyl 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate is CCOC(=O)CCc1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cc1.
What is the InChIKey of ethyl 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate?
The InChIKey is KPEGUWOKROYOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c1-3-31-21(30)9-6-16-4-7-17(8-5-16)18-12-15(2)13-19(14-18)28-22-27-11-10-20(29-22)23(24,25)26/h4-5,7-8,10-14H,3,6,9H2,1-2H3,(H,27,28,29).
What are the key properties of ethyl 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate?
ethyl 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate has a molecular weight of 429.44 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate is sourced from PubChem (CID 118307527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).