4-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid

C21H24F2N2O3 — CID 121447218

IUPAC4-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid
SMILESCN(CCCC(=O)O)c1c(F)cc(-c2cccnc2OC2CCCC2)cc1F
InChIInChI=1S/C21H24F2N2O3/c1-25(11-5-9-19(26)27)20-17(22)12-14(13-18(20)23)16-8-4-10-24-21(16)28-15-6-2-3-7-15/h4,8,10,12-13,15H,2-3,5-7,9,11H2,1H3,(H,26,27)
InChIKeyWHHYFVXHIJPBQR-UHFFFAOYSA-N
MW390.43 g/mol
LogP4.65
Rot. Bonds8

About 4-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid

4-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid (PubChem CID 121447218) has the molecular formula C21H24F2N2O3 and a molecular weight of 390.43 g/mol. Its IUPAC name is 4-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid.

Molecular Properties

Compound Name4-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid
PubChem CID121447218
Molecular FormulaC21H24F2N2O3
Molecular Weight390.43 g/mol
Exact Mass390.18
IUPAC Name4-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid
SMILESCN(CCCC(=O)O)c1c(F)cc(-c2cccnc2OC2CCCC2)cc1F
InChIInChI=1S/C21H24F2N2O3/c1-25(11-5-9-19(26)27)20-17(22)12-14(13-18(20)23)16-8-4-10-24-21(16)28-15-6-2-3-7-15/h4,8,10,12-13,15H,2-3,5-7,9,11H2,1H3,(H,26,27)
InChIKeyWHHYFVXHIJPBQR-UHFFFAOYSA-N
XLogP4.65
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid?
The IUPAC name of 4-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid (CID 121447218) is 4-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid.
What is the SMILES notation for 4-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid?
The canonical SMILES for 4-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid is CN(CCCC(=O)O)c1c(F)cc(-c2cccnc2OC2CCCC2)cc1F.
What is the InChIKey of 4-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid?
The InChIKey is WHHYFVXHIJPBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O3/c1-25(11-5-9-19(26)27)20-17(22)12-14(13-18(20)23)16-8-4-10-24-21(16)28-15-6-2-3-7-15/h4,8,10,12-13,15H,2-3,5-7,9,11H2,1H3,(H,26,27).
What are the key properties of 4-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid?
4-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid has a molecular weight of 390.43 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyclopentyloxy-3-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid is sourced from PubChem (CID 121447218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).