2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid

C28H32FN3O3 — CID 135216313

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid
SMILESCc1ncc(-c2cccc(OCCc3ccc(F)cc3)n2)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C28H32FN3O3/c1-19-22(17-26(33)34)27(32-14-12-28(2,3)13-15-32)23(18-30-19)24-5-4-6-25(31-24)35-16-11-20-7-9-21(29)10-8-20/h4-10,18H,11-17H2,1-3H3,(H,33,34)
InChIKeyIQANKLUMMFYDLR-UHFFFAOYSA-N
MW477.58 g/mol
LogP5.47
Rot. Bonds8

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid (PubChem CID 135216313) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid
PubChem CID135216313
Molecular FormulaC28H32FN3O3
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid
SMILESCc1ncc(-c2cccc(OCCc3ccc(F)cc3)n2)c(N2CCC(C)(C)CC2)c1CC(=O)O
InChIInChI=1S/C28H32FN3O3/c1-19-22(17-26(33)34)27(32-14-12-28(2,3)13-15-32)23(18-30-19)24-5-4-6-25(31-24)35-16-11-20-7-9-21(29)10-8-20/h4-10,18H,11-17H2,1-3H3,(H,33,34)
InChIKeyIQANKLUMMFYDLR-UHFFFAOYSA-N
XLogP5.47
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid (CID 135216313) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid is Cc1ncc(-c2cccc(OCCc3ccc(F)cc3)n2)c(N2CCC(C)(C)CC2)c1CC(=O)O.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid?
The InChIKey is IQANKLUMMFYDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-19-22(17-26(33)34)27(32-14-12-28(2,3)13-15-32)23(18-30-19)24-5-4-6-25(31-24)35-16-11-20-7-9-21(29)10-8-20/h4-10,18H,11-17H2,1-3H3,(H,33,34).
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid?
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid has a molecular weight of 477.58 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-[2-(4-fluorophenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 135216313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).