3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)pyrimidin-5-yl]propanoic acid

C26H19F3N2O2 — CID 46880941

IUPAC3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)pyrimidin-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccc(F)c1
InChIInChI=1S/C26H19F3N2O2/c27-20-9-4-16(5-10-20)24(17-6-11-21(28)12-7-17)26-30-15-19(8-13-23(32)33)25(31-26)18-2-1-3-22(29)14-18/h1-7,9-12,14-15,24H,8,13H2,(H,32,33)
InChIKeyCREGDXWCPNEVCV-UHFFFAOYSA-N
MW448.44 g/mol
LogP5.76
Rot. Bonds7

About 3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)pyrimidin-5-yl]propanoic acid

3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)pyrimidin-5-yl]propanoic acid (PubChem CID 46880941) has the molecular formula C26H19F3N2O2 and a molecular weight of 448.44 g/mol. Its IUPAC name is 3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)pyrimidin-5-yl]propanoic acid
PubChem CID46880941
Molecular FormulaC26H19F3N2O2
Molecular Weight448.44 g/mol
Exact Mass448.14
IUPAC Name3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)pyrimidin-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccc(F)c1
InChIInChI=1S/C26H19F3N2O2/c27-20-9-4-16(5-10-20)24(17-6-11-21(28)12-7-17)26-30-15-19(8-13-23(32)33)25(31-26)18-2-1-3-22(29)14-18/h1-7,9-12,14-15,24H,8,13H2,(H,32,33)
InChIKeyCREGDXWCPNEVCV-UHFFFAOYSA-N
XLogP5.76
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.44
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)pyrimidin-5-yl]propanoic acid (CID 46880941) is 3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)pyrimidin-5-yl]propanoic acid is O=C(O)CCc1cnc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccc(F)c1.
What is the InChIKey of 3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)pyrimidin-5-yl]propanoic acid?
The InChIKey is CREGDXWCPNEVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O2/c27-20-9-4-16(5-10-20)24(17-6-11-21(28)12-7-17)26-30-15-19(8-13-23(32)33)25(31-26)18-2-1-3-22(29)14-18/h1-7,9-12,14-15,24H,8,13H2,(H,32,33).
What are the key properties of 3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)pyrimidin-5-yl]propanoic acid?
3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)pyrimidin-5-yl]propanoic acid has a molecular weight of 448.44 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis(4-fluorophenyl)methyl]-4-(3-fluorophenyl)pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 46880941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).