[4-carbamoyl-2-[[1-[4-(4-fluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate

C26H27FN4O3 — CID 123175393

IUPAC[4-carbamoyl-2-[[1-[4-(4-fluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(C)nc(CC2CCN(c3ccc(-c4ccc(F)cc4)cc3)CC2)nc1C(N)=O
InChIInChI=1S/C26H27FN4O3/c1-16-25(34-17(2)32)24(26(28)33)30-23(29-16)15-18-11-13-31(14-12-18)22-9-5-20(6-10-22)19-3-7-21(27)8-4-19/h3-10,18H,11-15H2,1-2H3,(H2,28,33)
InChIKeyILHLYOBXXKMLPY-UHFFFAOYSA-N
MW462.53 g/mol
LogP4.07
Rot. Bonds6

About [4-carbamoyl-2-[[1-[4-(4-fluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate

[4-carbamoyl-2-[[1-[4-(4-fluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate (PubChem CID 123175393) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is [4-carbamoyl-2-[[1-[4-(4-fluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[4-carbamoyl-2-[[1-[4-(4-fluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate
PubChem CID123175393
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name[4-carbamoyl-2-[[1-[4-(4-fluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(C)nc(CC2CCN(c3ccc(-c4ccc(F)cc4)cc3)CC2)nc1C(N)=O
InChIInChI=1S/C26H27FN4O3/c1-16-25(34-17(2)32)24(26(28)33)30-23(29-16)15-18-11-13-31(14-12-18)22-9-5-20(6-10-22)19-3-7-21(27)8-4-19/h3-10,18H,11-15H2,1-2H3,(H2,28,33)
InChIKeyILHLYOBXXKMLPY-UHFFFAOYSA-N
XLogP4.07
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-carbamoyl-2-[[1-[4-(4-fluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate?
The IUPAC name of [4-carbamoyl-2-[[1-[4-(4-fluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate (CID 123175393) is [4-carbamoyl-2-[[1-[4-(4-fluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate.
What is the SMILES notation for [4-carbamoyl-2-[[1-[4-(4-fluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate?
The canonical SMILES for [4-carbamoyl-2-[[1-[4-(4-fluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate is CC(=O)Oc1c(C)nc(CC2CCN(c3ccc(-c4ccc(F)cc4)cc3)CC2)nc1C(N)=O.
What is the InChIKey of [4-carbamoyl-2-[[1-[4-(4-fluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate?
The InChIKey is ILHLYOBXXKMLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-16-25(34-17(2)32)24(26(28)33)30-23(29-16)15-18-11-13-31(14-12-18)22-9-5-20(6-10-22)19-3-7-21(27)8-4-19/h3-10,18H,11-15H2,1-2H3,(H2,28,33).
What are the key properties of [4-carbamoyl-2-[[1-[4-(4-fluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate?
[4-carbamoyl-2-[[1-[4-(4-fluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate has a molecular weight of 462.53 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-carbamoyl-2-[[1-[4-(4-fluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate is sourced from PubChem (CID 123175393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).