4-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid

C20H21ClF2N2O3 — CID 121447184

IUPAC4-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid
SMILESCN(CCCC(=O)O)c1c(F)cc(-c2ccc(Cl)c(OC3CCC3)n2)cc1F
InChIInChI=1S/C20H21ClF2N2O3/c1-25(9-3-6-18(26)27)19-15(22)10-12(11-16(19)23)17-8-7-14(21)20(24-17)28-13-4-2-5-13/h7-8,10-11,13H,2-6,9H2,1H3,(H,26,27)
InChIKeyJTARMGFPZDBMGJ-UHFFFAOYSA-N
MW410.85 g/mol
LogP4.91
Rot. Bonds8

About 4-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid

4-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid (PubChem CID 121447184) has the molecular formula C20H21ClF2N2O3 and a molecular weight of 410.85 g/mol. Its IUPAC name is 4-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid.

Molecular Properties

Compound Name4-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid
PubChem CID121447184
Molecular FormulaC20H21ClF2N2O3
Molecular Weight410.85 g/mol
Exact Mass410.12
IUPAC Name4-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid
SMILESCN(CCCC(=O)O)c1c(F)cc(-c2ccc(Cl)c(OC3CCC3)n2)cc1F
InChIInChI=1S/C20H21ClF2N2O3/c1-25(9-3-6-18(26)27)19-15(22)10-12(11-16(19)23)17-8-7-14(21)20(24-17)28-13-4-2-5-13/h7-8,10-11,13H,2-6,9H2,1H3,(H,26,27)
InChIKeyJTARMGFPZDBMGJ-UHFFFAOYSA-N
XLogP4.91
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid?
The IUPAC name of 4-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid (CID 121447184) is 4-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid.
What is the SMILES notation for 4-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid?
The canonical SMILES for 4-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid is CN(CCCC(=O)O)c1c(F)cc(-c2ccc(Cl)c(OC3CCC3)n2)cc1F.
What is the InChIKey of 4-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid?
The InChIKey is JTARMGFPZDBMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N2O3/c1-25(9-3-6-18(26)27)19-15(22)10-12(11-16(19)23)17-8-7-14(21)20(24-17)28-13-4-2-5-13/h7-8,10-11,13H,2-6,9H2,1H3,(H,26,27).
What are the key properties of 4-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid?
4-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid has a molecular weight of 410.85 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-6-cyclobutyloxy-2-pyridinyl)-2,6-difluoro-N-methylanilino]butanoic acid is sourced from PubChem (CID 121447184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).