3-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid

C20H16F3N3O2 — CID 118307536

IUPAC3-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cc1
InChIInChI=1S/C20H16F3N3O2/c21-20(22,23)17-10-11-24-19(26-17)25-16-3-1-2-15(12-16)14-7-4-13(5-8-14)6-9-18(27)28/h1-5,7-8,10-12H,6,9H2,(H,27,28)(H,24,25,26)
InChIKeyDHRYRJZXLKCKCU-UHFFFAOYSA-N
MW387.36 g/mol
LogP4.92
Rot. Bonds6

About 3-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid

3-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid (PubChem CID 118307536) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is 3-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
PubChem CID118307536
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Name3-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cc1
InChIInChI=1S/C20H16F3N3O2/c21-20(22,23)17-10-11-24-19(26-17)25-16-3-1-2-15(12-16)14-7-4-13(5-8-14)6-9-18(27)28/h1-5,7-8,10-12H,6,9H2,(H,27,28)(H,24,25,26)
InChIKeyDHRYRJZXLKCKCU-UHFFFAOYSA-N
XLogP4.92
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid (CID 118307536) is 3-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid is O=C(O)CCc1ccc(-c2cccc(Nc3nccc(C(F)(F)F)n3)c2)cc1.
What is the InChIKey of 3-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid?
The InChIKey is DHRYRJZXLKCKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c21-20(22,23)17-10-11-24-19(26-17)25-16-3-1-2-15(12-16)14-7-4-13(5-8-14)6-9-18(27)28/h1-5,7-8,10-12H,6,9H2,(H,27,28)(H,24,25,26).
What are the key properties of 3-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid?
3-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid has a molecular weight of 387.36 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 118307536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).