5-[2-[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidin-4-yl]-5-oxopentanoic acid

C28H30FN3O4 — CID 153136721

IUPAC5-[2-[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidin-4-yl]-5-oxopentanoic acid
SMILESCc1nc(CC2CCN(c3ccc(-c4cccc(F)c4)cc3)CC2)nc(C(=O)CCCC(=O)O)c1O
InChIInChI=1S/C28H30FN3O4/c1-18-28(36)27(24(33)6-3-7-26(34)35)31-25(30-18)16-19-12-14-32(15-13-19)23-10-8-20(9-11-23)21-4-2-5-22(29)17-21/h2,4-5,8-11,17,19,36H,3,6-7,12-16H2,1H3,(H,34,35)
InChIKeyVXUXXHSAQYOLIP-UHFFFAOYSA-N
MW491.56 g/mol
LogP5.19
Rot. Bonds9

About 5-[2-[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidin-4-yl]-5-oxopentanoic acid

5-[2-[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidin-4-yl]-5-oxopentanoic acid (PubChem CID 153136721) has the molecular formula C28H30FN3O4 and a molecular weight of 491.56 g/mol. Its IUPAC name is 5-[2-[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidin-4-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidin-4-yl]-5-oxopentanoic acid
PubChem CID153136721
Molecular FormulaC28H30FN3O4
Molecular Weight491.56 g/mol
Exact Mass491.22
IUPAC Name5-[2-[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidin-4-yl]-5-oxopentanoic acid
SMILESCc1nc(CC2CCN(c3ccc(-c4cccc(F)c4)cc3)CC2)nc(C(=O)CCCC(=O)O)c1O
InChIInChI=1S/C28H30FN3O4/c1-18-28(36)27(24(33)6-3-7-26(34)35)31-25(30-18)16-19-12-14-32(15-13-19)23-10-8-20(9-11-23)21-4-2-5-22(29)17-21/h2,4-5,8-11,17,19,36H,3,6-7,12-16H2,1H3,(H,34,35)
InChIKeyVXUXXHSAQYOLIP-UHFFFAOYSA-N
XLogP5.19
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidin-4-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[2-[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidin-4-yl]-5-oxopentanoic acid (CID 153136721) is 5-[2-[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidin-4-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidin-4-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidin-4-yl]-5-oxopentanoic acid is Cc1nc(CC2CCN(c3ccc(-c4cccc(F)c4)cc3)CC2)nc(C(=O)CCCC(=O)O)c1O.
What is the InChIKey of 5-[2-[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidin-4-yl]-5-oxopentanoic acid?
The InChIKey is VXUXXHSAQYOLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O4/c1-18-28(36)27(24(33)6-3-7-26(34)35)31-25(30-18)16-19-12-14-32(15-13-19)23-10-8-20(9-11-23)21-4-2-5-22(29)17-21/h2,4-5,8-11,17,19,36H,3,6-7,12-16H2,1H3,(H,34,35).
What are the key properties of 5-[2-[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidin-4-yl]-5-oxopentanoic acid?
5-[2-[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidin-4-yl]-5-oxopentanoic acid has a molecular weight of 491.56 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidin-4-yl]-5-oxopentanoic acid is sourced from PubChem (CID 153136721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).