3-[4-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-2-(piperidin-1-ylmethyl)phenyl]-3-hydroxypropyl]-3-methylphenyl]-2-methylpropanoic acid

C32H39FN2O4 — CID 166978284

IUPAC3-[4-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-2-(piperidin-1-ylmethyl)phenyl]-3-hydroxypropyl]-3-methylphenyl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C(O)CCc3ccc(CC(C)C(=O)O)cc3C)c(CN3CCCCC3)c2)c(F)cn1
InChIInChI=1S/C32H39FN2O4/c1-21-15-23(16-22(2)32(37)38)7-8-24(21)10-12-30(36)27-11-9-25(28-18-31(39-3)34-19-29(28)33)17-26(27)20-35-13-5-4-6-14-35/h7-9,11,15,17-19,22,30,36H,4-6,10,12-14,16,20H2,1-3H3,(H,37,38)
InChIKeyPAMRKJLUBNNVER-UHFFFAOYSA-N
MW534.67 g/mol
LogP6.12
Rot. Bonds11

About 3-[4-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-2-(piperidin-1-ylmethyl)phenyl]-3-hydroxypropyl]-3-methylphenyl]-2-methylpropanoic acid

3-[4-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-2-(piperidin-1-ylmethyl)phenyl]-3-hydroxypropyl]-3-methylphenyl]-2-methylpropanoic acid (PubChem CID 166978284) has the molecular formula C32H39FN2O4 and a molecular weight of 534.67 g/mol. Its IUPAC name is 3-[4-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-2-(piperidin-1-ylmethyl)phenyl]-3-hydroxypropyl]-3-methylphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-2-(piperidin-1-ylmethyl)phenyl]-3-hydroxypropyl]-3-methylphenyl]-2-methylpropanoic acid
PubChem CID166978284
Molecular FormulaC32H39FN2O4
Molecular Weight534.67 g/mol
Exact Mass534.29
IUPAC Name3-[4-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-2-(piperidin-1-ylmethyl)phenyl]-3-hydroxypropyl]-3-methylphenyl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C(O)CCc3ccc(CC(C)C(=O)O)cc3C)c(CN3CCCCC3)c2)c(F)cn1
InChIInChI=1S/C32H39FN2O4/c1-21-15-23(16-22(2)32(37)38)7-8-24(21)10-12-30(36)27-11-9-25(28-18-31(39-3)34-19-29(28)33)17-26(27)20-35-13-5-4-6-14-35/h7-9,11,15,17-19,22,30,36H,4-6,10,12-14,16,20H2,1-3H3,(H,37,38)
InChIKeyPAMRKJLUBNNVER-UHFFFAOYSA-N
XLogP6.12
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.67
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-2-(piperidin-1-ylmethyl)phenyl]-3-hydroxypropyl]-3-methylphenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-2-(piperidin-1-ylmethyl)phenyl]-3-hydroxypropyl]-3-methylphenyl]-2-methylpropanoic acid (CID 166978284) is 3-[4-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-2-(piperidin-1-ylmethyl)phenyl]-3-hydroxypropyl]-3-methylphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-2-(piperidin-1-ylmethyl)phenyl]-3-hydroxypropyl]-3-methylphenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-2-(piperidin-1-ylmethyl)phenyl]-3-hydroxypropyl]-3-methylphenyl]-2-methylpropanoic acid is COc1cc(-c2ccc(C(O)CCc3ccc(CC(C)C(=O)O)cc3C)c(CN3CCCCC3)c2)c(F)cn1.
What is the InChIKey of 3-[4-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-2-(piperidin-1-ylmethyl)phenyl]-3-hydroxypropyl]-3-methylphenyl]-2-methylpropanoic acid?
The InChIKey is PAMRKJLUBNNVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN2O4/c1-21-15-23(16-22(2)32(37)38)7-8-24(21)10-12-30(36)27-11-9-25(28-18-31(39-3)34-19-29(28)33)17-26(27)20-35-13-5-4-6-14-35/h7-9,11,15,17-19,22,30,36H,4-6,10,12-14,16,20H2,1-3H3,(H,37,38).
What are the key properties of 3-[4-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-2-(piperidin-1-ylmethyl)phenyl]-3-hydroxypropyl]-3-methylphenyl]-2-methylpropanoic acid?
3-[4-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-2-(piperidin-1-ylmethyl)phenyl]-3-hydroxypropyl]-3-methylphenyl]-2-methylpropanoic acid has a molecular weight of 534.67 g/mol, XLogP of 6.12, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-2-(piperidin-1-ylmethyl)phenyl]-3-hydroxypropyl]-3-methylphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 166978284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).