4-[2-(4-methoxyphenyl)-5-(3,3,3-trifluoropropyl)-3-pyridinyl]benzoic acid

C22H18F3NO3 — CID 138532427

IUPAC4-[2-(4-methoxyphenyl)-5-(3,3,3-trifluoropropyl)-3-pyridinyl]benzoic acid
SMILESCOc1ccc(-c2ncc(CCC(F)(F)F)cc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H18F3NO3/c1-29-18-8-6-16(7-9-18)20-19(15-2-4-17(5-3-15)21(27)28)12-14(13-26-20)10-11-22(23,24)25/h2-9,12-13H,10-11H2,1H3,(H,27,28)
InChIKeyCOZNPCKUJITXFW-UHFFFAOYSA-N
MW401.38 g/mol
LogP5.62
Rot. Bonds6

About 4-[2-(4-methoxyphenyl)-5-(3,3,3-trifluoropropyl)-3-pyridinyl]benzoic acid

4-[2-(4-methoxyphenyl)-5-(3,3,3-trifluoropropyl)-3-pyridinyl]benzoic acid (PubChem CID 138532427) has the molecular formula C22H18F3NO3 and a molecular weight of 401.38 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)-5-(3,3,3-trifluoropropyl)-3-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)-5-(3,3,3-trifluoropropyl)-3-pyridinyl]benzoic acid
PubChem CID138532427
Molecular FormulaC22H18F3NO3
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name4-[2-(4-methoxyphenyl)-5-(3,3,3-trifluoropropyl)-3-pyridinyl]benzoic acid
SMILESCOc1ccc(-c2ncc(CCC(F)(F)F)cc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H18F3NO3/c1-29-18-8-6-16(7-9-18)20-19(15-2-4-17(5-3-15)21(27)28)12-14(13-26-20)10-11-22(23,24)25/h2-9,12-13H,10-11H2,1H3,(H,27,28)
InChIKeyCOZNPCKUJITXFW-UHFFFAOYSA-N
XLogP5.62
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.38
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)-5-(3,3,3-trifluoropropyl)-3-pyridinyl]benzoic acid?
The IUPAC name of 4-[2-(4-methoxyphenyl)-5-(3,3,3-trifluoropropyl)-3-pyridinyl]benzoic acid (CID 138532427) is 4-[2-(4-methoxyphenyl)-5-(3,3,3-trifluoropropyl)-3-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)-5-(3,3,3-trifluoropropyl)-3-pyridinyl]benzoic acid?
The canonical SMILES for 4-[2-(4-methoxyphenyl)-5-(3,3,3-trifluoropropyl)-3-pyridinyl]benzoic acid is COc1ccc(-c2ncc(CCC(F)(F)F)cc2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)-5-(3,3,3-trifluoropropyl)-3-pyridinyl]benzoic acid?
The InChIKey is COZNPCKUJITXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO3/c1-29-18-8-6-16(7-9-18)20-19(15-2-4-17(5-3-15)21(27)28)12-14(13-26-20)10-11-22(23,24)25/h2-9,12-13H,10-11H2,1H3,(H,27,28).
What are the key properties of 4-[2-(4-methoxyphenyl)-5-(3,3,3-trifluoropropyl)-3-pyridinyl]benzoic acid?
4-[2-(4-methoxyphenyl)-5-(3,3,3-trifluoropropyl)-3-pyridinyl]benzoic acid has a molecular weight of 401.38 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)-5-(3,3,3-trifluoropropyl)-3-pyridinyl]benzoic acid is sourced from PubChem (CID 138532427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).