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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Related Compounds

5-[2-[[1-(4-tert-butylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidin-4-yl]-5-oxopentanoic acid
CID 143881793
[4-carbamoyl-2-[[1-[4-(4-fluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate
CID 123175393
2-[[2-[[1-(3,4-dichlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257727
2-[[5-hydroxy-6-methyl-2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4-carbonyl]amino]butanoic acid
CID 67155872
2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 52932507
2-[[5-hydroxy-6-methyl-2-[[1-[4-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 71767881
2-[[2-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257749
[4-carbamoyl-2-[[1-[4-(2,4-difluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate
CID 123738216
2-[[5-hydroxy-2-[[1-[4-[(5-hydroxy-3-pyridinyl)methyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257529
5-hydroxy-2-[[1-[4-[(3-hydroxy-1,2-dihydropyridin-5-yl)methyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carboxamide
CID 70965908
6-methyl-5-phenylmethoxy-2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4-carboxylic acid
CID 67156070
ethyl 2-deuterio-2-[[2-[[1-[4-(4-formylphenyl)phenyl]piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate
CID 123647219

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).