2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzoic acid

C24H32FN3O3 — CID 77106348

IUPAC2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzoic acid
SMILESCCCCCc1cnc(N2CCC(CCCOc3ccc(C(=O)O)c(F)c3)CC2)nc1
InChIInChI=1S/C24H32FN3O3/c1-2-3-4-6-19-16-26-24(27-17-19)28-12-10-18(11-13-28)7-5-14-31-20-8-9-21(23(29)30)22(25)15-20/h8-9,15-18H,2-7,10-14H2,1H3,(H,29,30)
InChIKeySAYHQTHRLGYBEQ-UHFFFAOYSA-N
MW429.54 g/mol
LogP5.12
Rot. Bonds11

About 2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzoic acid

2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzoic acid (PubChem CID 77106348) has the molecular formula C24H32FN3O3 and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzoic acid
PubChem CID77106348
Molecular FormulaC24H32FN3O3
Molecular Weight429.54 g/mol
Exact Mass429.24
IUPAC Name2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzoic acid
SMILESCCCCCc1cnc(N2CCC(CCCOc3ccc(C(=O)O)c(F)c3)CC2)nc1
InChIInChI=1S/C24H32FN3O3/c1-2-3-4-6-19-16-26-24(27-17-19)28-12-10-18(11-13-28)7-5-14-31-20-8-9-21(23(29)30)22(25)15-20/h8-9,15-18H,2-7,10-14H2,1H3,(H,29,30)
InChIKeySAYHQTHRLGYBEQ-UHFFFAOYSA-N
XLogP5.12
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzoic acid?
The IUPAC name of 2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzoic acid (CID 77106348) is 2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzoic acid?
The canonical SMILES for 2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzoic acid is CCCCCc1cnc(N2CCC(CCCOc3ccc(C(=O)O)c(F)c3)CC2)nc1.
What is the InChIKey of 2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzoic acid?
The InChIKey is SAYHQTHRLGYBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O3/c1-2-3-4-6-19-16-26-24(27-17-19)28-12-10-18(11-13-28)7-5-14-31-20-8-9-21(23(29)30)22(25)15-20/h8-9,15-18H,2-7,10-14H2,1H3,(H,29,30).
What are the key properties of 2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzoic acid?
2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzoic acid has a molecular weight of 429.54 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-[1-(5-pentylpyrimidin-2-yl)piperidin-4-yl]propoxy]benzoic acid is sourced from PubChem (CID 77106348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).