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

C23H20F2N2O3 — CID 69244598

IUPAC4-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(F)c2ccnc(C(=O)NCc3cccc(F)c3)c2)cc1
InChIInChI=1S/C23H20F2N2O3/c24-19-3-1-2-16(12-19)14-27-22(28)21-13-18(10-11-26-21)20(25)9-6-15-4-7-17(8-5-15)23(29)30/h1-5,7-8,10-13,20H,6,9,14H2,(H,27,28)(H,29,30)
InChIKeyRHBSTPNCEWBCOU-UHFFFAOYSA-N
MW410.42 g/mol
LogP4.49
Rot. Bonds8

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

4-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid (PubChem CID 69244598) has the molecular formula C23H20F2N2O3 and a molecular weight of 410.42 g/mol. Its IUPAC name is 4-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
PubChem CID69244598
Molecular FormulaC23H20F2N2O3
Molecular Weight410.42 g/mol
Exact Mass410.14
IUPAC Name4-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
SMILESO=C(O)c1ccc(CCC(F)c2ccnc(C(=O)NCc3cccc(F)c3)c2)cc1
InChIInChI=1S/C23H20F2N2O3/c24-19-3-1-2-16(12-19)14-27-22(28)21-13-18(10-11-26-21)20(25)9-6-15-4-7-17(8-5-15)23(29)30/h1-5,7-8,10-13,20H,6,9,14H2,(H,27,28)(H,29,30)
InChIKeyRHBSTPNCEWBCOU-UHFFFAOYSA-N
XLogP4.49
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid?
The IUPAC name of 4-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid (CID 69244598) is 4-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid.
What is the SMILES notation for 4-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid?
The canonical SMILES for 4-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid is O=C(O)c1ccc(CCC(F)c2ccnc(C(=O)NCc3cccc(F)c3)c2)cc1.
What is the InChIKey of 4-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid?
The InChIKey is RHBSTPNCEWBCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O3/c24-19-3-1-2-16(12-19)14-27-22(28)21-13-18(10-11-26-21)20(25)9-6-15-4-7-17(8-5-15)23(29)30/h1-5,7-8,10-13,20H,6,9,14H2,(H,27,28)(H,29,30).
What are the key properties of 4-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid?
4-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid has a molecular weight of 410.42 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid is sourced from PubChem (CID 69244598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).