2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(3-fluorophenyl)pyrimidin-5-yl]acetic acid

C24H16F3N3O2 — CID 46880246

IUPAC2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(3-fluorophenyl)pyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1cnc(N(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccc(F)c1
InChIInChI=1S/C24H16F3N3O2/c25-17-4-8-20(9-5-17)30(21-10-6-18(26)7-11-21)24-28-14-16(13-22(31)32)23(29-24)15-2-1-3-19(27)12-15/h1-12,14H,13H2,(H,31,32)
InChIKeyLHWIUDYHEBAWKB-UHFFFAOYSA-N
MW435.41 g/mol
LogP5.66
Rot. Bonds6

About 2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(3-fluorophenyl)pyrimidin-5-yl]acetic acid

2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(3-fluorophenyl)pyrimidin-5-yl]acetic acid (PubChem CID 46880246) has the molecular formula C24H16F3N3O2 and a molecular weight of 435.41 g/mol. Its IUPAC name is 2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(3-fluorophenyl)pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(3-fluorophenyl)pyrimidin-5-yl]acetic acid
PubChem CID46880246
Molecular FormulaC24H16F3N3O2
Molecular Weight435.41 g/mol
Exact Mass435.12
IUPAC Name2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(3-fluorophenyl)pyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1cnc(N(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccc(F)c1
InChIInChI=1S/C24H16F3N3O2/c25-17-4-8-20(9-5-17)30(21-10-6-18(26)7-11-21)24-28-14-16(13-22(31)32)23(29-24)15-2-1-3-19(27)12-15/h1-12,14H,13H2,(H,31,32)
InChIKeyLHWIUDYHEBAWKB-UHFFFAOYSA-N
XLogP5.66
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.41
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(3-fluorophenyl)pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(3-fluorophenyl)pyrimidin-5-yl]acetic acid (CID 46880246) is 2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(3-fluorophenyl)pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(3-fluorophenyl)pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(3-fluorophenyl)pyrimidin-5-yl]acetic acid is O=C(O)Cc1cnc(N(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccc(F)c1.
What is the InChIKey of 2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(3-fluorophenyl)pyrimidin-5-yl]acetic acid?
The InChIKey is LHWIUDYHEBAWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O2/c25-17-4-8-20(9-5-17)30(21-10-6-18(26)7-11-21)24-28-14-16(13-22(31)32)23(29-24)15-2-1-3-19(27)12-15/h1-12,14H,13H2,(H,31,32).
What are the key properties of 2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(3-fluorophenyl)pyrimidin-5-yl]acetic acid?
2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(3-fluorophenyl)pyrimidin-5-yl]acetic acid has a molecular weight of 435.41 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluoro-N-(4-fluorophenyl)anilino)-4-(3-fluorophenyl)pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 46880246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).