4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid

C23H19F3N2O3 — CID 69241880

IUPAC4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(F)(F)c2ccnc(C(=O)NCc3cccc(F)c3)c2)cc1
InChIInChI=1S/C23H19F3N2O3/c24-19-3-1-2-16(12-19)14-28-21(29)20-13-18(9-11-27-20)23(25,26)10-8-15-4-6-17(7-5-15)22(30)31/h1-7,9,11-13H,8,10,14H2,(H,28,29)(H,30,31)
InChIKeyAOTZRMSLBJFEMN-UHFFFAOYSA-N
MW428.41 g/mol
LogP4.57
Rot. Bonds8

About 4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid

4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid (PubChem CID 69241880) has the molecular formula C23H19F3N2O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is 4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
PubChem CID69241880
Molecular FormulaC23H19F3N2O3
Molecular Weight428.41 g/mol
Exact Mass428.13
IUPAC Name4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(F)(F)c2ccnc(C(=O)NCc3cccc(F)c3)c2)cc1
InChIInChI=1S/C23H19F3N2O3/c24-19-3-1-2-16(12-19)14-28-21(29)20-13-18(9-11-27-20)23(25,26)10-8-15-4-6-17(7-5-15)22(30)31/h1-7,9,11-13H,8,10,14H2,(H,28,29)(H,30,31)
InChIKeyAOTZRMSLBJFEMN-UHFFFAOYSA-N
XLogP4.57
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid?
The IUPAC name of 4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid (CID 69241880) is 4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid.
What is the SMILES notation for 4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid?
The canonical SMILES for 4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid is O=C(O)c1ccc(CCC(F)(F)c2ccnc(C(=O)NCc3cccc(F)c3)c2)cc1.
What is the InChIKey of 4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid?
The InChIKey is AOTZRMSLBJFEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3/c24-19-3-1-2-16(12-19)14-28-21(29)20-13-18(9-11-27-20)23(25,26)10-8-15-4-6-17(7-5-15)22(30)31/h1-7,9,11-13H,8,10,14H2,(H,28,29)(H,30,31).
What are the key properties of 4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid?
4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid has a molecular weight of 428.41 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid is sourced from PubChem (CID 69241880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).