3-[3-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-2-oxo-3H-pyridin-6-yl]propanoic acid

C26H27ClFN3O4 — CID 171362247

IUPAC3-[3-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-2-oxo-3H-pyridin-6-yl]propanoic acid
SMILESO=C(O)CCC1=NC(=O)C(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)C=C1
InChIInChI=1S/C26H27ClFN3O4/c27-20-6-4-19(22(28)14-20)16-35-24-3-1-2-23(30-24)17-10-12-31(13-11-17)15-18-5-7-21(29-26(18)34)8-9-25(32)33/h1-7,14,17-18H,8-13,15-16H2,(H,32,33)
InChIKeyHQMIAJLGACPZCN-UHFFFAOYSA-N
MW499.97 g/mol
LogP4.65
Rot. Bonds9

About 3-[3-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-2-oxo-3H-pyridin-6-yl]propanoic acid

3-[3-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-2-oxo-3H-pyridin-6-yl]propanoic acid (PubChem CID 171362247) has the molecular formula C26H27ClFN3O4 and a molecular weight of 499.97 g/mol. Its IUPAC name is 3-[3-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-2-oxo-3H-pyridin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-2-oxo-3H-pyridin-6-yl]propanoic acid
PubChem CID171362247
Molecular FormulaC26H27ClFN3O4
Molecular Weight499.97 g/mol
Exact Mass499.17
IUPAC Name3-[3-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-2-oxo-3H-pyridin-6-yl]propanoic acid
SMILESO=C(O)CCC1=NC(=O)C(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)C=C1
InChIInChI=1S/C26H27ClFN3O4/c27-20-6-4-19(22(28)14-20)16-35-24-3-1-2-23(30-24)17-10-12-31(13-11-17)15-18-5-7-21(29-26(18)34)8-9-25(32)33/h1-7,14,17-18H,8-13,15-16H2,(H,32,33)
InChIKeyHQMIAJLGACPZCN-UHFFFAOYSA-N
XLogP4.65
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.97
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-2-oxo-3H-pyridin-6-yl]propanoic acid?
The IUPAC name of 3-[3-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-2-oxo-3H-pyridin-6-yl]propanoic acid (CID 171362247) is 3-[3-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-2-oxo-3H-pyridin-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-2-oxo-3H-pyridin-6-yl]propanoic acid?
The canonical SMILES for 3-[3-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-2-oxo-3H-pyridin-6-yl]propanoic acid is O=C(O)CCC1=NC(=O)C(CN2CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC2)C=C1.
What is the InChIKey of 3-[3-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-2-oxo-3H-pyridin-6-yl]propanoic acid?
The InChIKey is HQMIAJLGACPZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O4/c27-20-6-4-19(22(28)14-20)16-35-24-3-1-2-23(30-24)17-10-12-31(13-11-17)15-18-5-7-21(29-26(18)34)8-9-25(32)33/h1-7,14,17-18H,8-13,15-16H2,(H,32,33).
What are the key properties of 3-[3-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-2-oxo-3H-pyridin-6-yl]propanoic acid?
3-[3-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-2-oxo-3H-pyridin-6-yl]propanoic acid has a molecular weight of 499.97 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-2-oxo-3H-pyridin-6-yl]propanoic acid is sourced from PubChem (CID 171362247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).