ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate

C22H21F3N4O2 — CID 118092561

IUPACethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate
SMILESCCOC(=O)CCc1cccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)n1
InChIInChI=1S/C22H21F3N4O2/c1-3-31-20(30)8-7-16-5-4-6-18(27-16)15-11-14(2)12-17(13-15)28-21-26-10-9-19(29-21)22(23,24)25/h4-6,9-13H,3,7-8H2,1-2H3,(H,26,28,29)
InChIKeyCJMTYNTVMLAFPY-UHFFFAOYSA-N
MW430.43 g/mol
LogP5.11
Rot. Bonds7

About ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate

ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate (PubChem CID 118092561) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate
PubChem CID118092561
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Nameethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate
SMILESCCOC(=O)CCc1cccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)n1
InChIInChI=1S/C22H21F3N4O2/c1-3-31-20(30)8-7-16-5-4-6-18(27-16)15-11-14(2)12-17(13-15)28-21-26-10-9-19(29-21)22(23,24)25/h4-6,9-13H,3,7-8H2,1-2H3,(H,26,28,29)
InChIKeyCJMTYNTVMLAFPY-UHFFFAOYSA-N
XLogP5.11
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate?
The IUPAC name of ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate (CID 118092561) is ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate.
What is the SMILES notation for ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate?
The canonical SMILES for ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate is CCOC(=O)CCc1cccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)n1.
What is the InChIKey of ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate?
The InChIKey is CJMTYNTVMLAFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-3-31-20(30)8-7-16-5-4-6-18(27-16)15-11-14(2)12-17(13-15)28-21-26-10-9-19(29-21)22(23,24)25/h4-6,9-13H,3,7-8H2,1-2H3,(H,26,28,29).
What are the key properties of ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate?
ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate has a molecular weight of 430.43 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoate is sourced from PubChem (CID 118092561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).