3-[4-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]methoxy]naphthalen-1-yl]propanoic acid

C25H19F3N2O3 — CID 11476497

IUPAC3-[4-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]methoxy]naphthalen-1-yl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ncc(-c3ccc(C(F)(F)F)cc3)cn2)c2ccccc12
InChIInChI=1S/C25H19F3N2O3/c26-25(27,28)19-9-5-16(6-10-19)18-13-29-23(30-14-18)15-33-22-11-7-17(8-12-24(31)32)20-3-1-2-4-21(20)22/h1-7,9-11,13-14H,8,12,15H2,(H,31,32)
InChIKeyDIINIFSMWQBYCS-UHFFFAOYSA-N
MW452.43 g/mol
LogP5.91
Rot. Bonds7

About 3-[4-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]methoxy]naphthalen-1-yl]propanoic acid

3-[4-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]methoxy]naphthalen-1-yl]propanoic acid (PubChem CID 11476497) has the molecular formula C25H19F3N2O3 and a molecular weight of 452.43 g/mol. Its IUPAC name is 3-[4-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]methoxy]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]methoxy]naphthalen-1-yl]propanoic acid
PubChem CID11476497
Molecular FormulaC25H19F3N2O3
Molecular Weight452.43 g/mol
Exact Mass452.13
IUPAC Name3-[4-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]methoxy]naphthalen-1-yl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ncc(-c3ccc(C(F)(F)F)cc3)cn2)c2ccccc12
InChIInChI=1S/C25H19F3N2O3/c26-25(27,28)19-9-5-16(6-10-19)18-13-29-23(30-14-18)15-33-22-11-7-17(8-12-24(31)32)20-3-1-2-4-21(20)22/h1-7,9-11,13-14H,8,12,15H2,(H,31,32)
InChIKeyDIINIFSMWQBYCS-UHFFFAOYSA-N
XLogP5.91
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]methoxy]naphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]methoxy]naphthalen-1-yl]propanoic acid (CID 11476497) is 3-[4-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]methoxy]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]methoxy]naphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]methoxy]naphthalen-1-yl]propanoic acid is O=C(O)CCc1ccc(OCc2ncc(-c3ccc(C(F)(F)F)cc3)cn2)c2ccccc12.
What is the InChIKey of 3-[4-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]methoxy]naphthalen-1-yl]propanoic acid?
The InChIKey is DIINIFSMWQBYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O3/c26-25(27,28)19-9-5-16(6-10-19)18-13-29-23(30-14-18)15-33-22-11-7-17(8-12-24(31)32)20-3-1-2-4-21(20)22/h1-7,9-11,13-14H,8,12,15H2,(H,31,32).
What are the key properties of 3-[4-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]methoxy]naphthalen-1-yl]propanoic acid?
3-[4-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]methoxy]naphthalen-1-yl]propanoic acid has a molecular weight of 452.43 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]methoxy]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 11476497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).