5-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid

C23H27F2NO3 — CID 121447033

IUPAC5-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid
SMILESCC(C)(CCCC(=O)O)c1c(F)cc(-c2cccnc2OC2CCCC2)cc1F
InChIInChI=1S/C23H27F2NO3/c1-23(2,11-5-10-20(27)28)21-18(24)13-15(14-19(21)25)17-9-6-12-26-22(17)29-16-7-3-4-8-16/h6,9,12-14,16H,3-5,7-8,10-11H2,1-2H3,(H,27,28)
InChIKeyBHZRHHDINKIDCN-UHFFFAOYSA-N
MW403.47 g/mol
LogP5.88
Rot. Bonds8

About 5-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid

5-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid (PubChem CID 121447033) has the molecular formula C23H27F2NO3 and a molecular weight of 403.47 g/mol. Its IUPAC name is 5-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name5-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid
PubChem CID121447033
Molecular FormulaC23H27F2NO3
Molecular Weight403.47 g/mol
Exact Mass403.20
IUPAC Name5-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid
SMILESCC(C)(CCCC(=O)O)c1c(F)cc(-c2cccnc2OC2CCCC2)cc1F
InChIInChI=1S/C23H27F2NO3/c1-23(2,11-5-10-20(27)28)21-18(24)13-15(14-19(21)25)17-9-6-12-26-22(17)29-16-7-3-4-8-16/h6,9,12-14,16H,3-5,7-8,10-11H2,1-2H3,(H,27,28)
InChIKeyBHZRHHDINKIDCN-UHFFFAOYSA-N
XLogP5.88
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.47
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid?
The IUPAC name of 5-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid (CID 121447033) is 5-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid.
What is the SMILES notation for 5-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid?
The canonical SMILES for 5-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid is CC(C)(CCCC(=O)O)c1c(F)cc(-c2cccnc2OC2CCCC2)cc1F.
What is the InChIKey of 5-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid?
The InChIKey is BHZRHHDINKIDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2NO3/c1-23(2,11-5-10-20(27)28)21-18(24)13-15(14-19(21)25)17-9-6-12-26-22(17)29-16-7-3-4-8-16/h6,9,12-14,16H,3-5,7-8,10-11H2,1-2H3,(H,27,28).
What are the key properties of 5-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid?
5-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid has a molecular weight of 403.47 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluorophenyl]-5-methylhexanoic acid is sourced from PubChem (CID 121447033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).