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

C26H26F2N4O3 — CID 123738216

IUPAC[4-carbamoyl-2-[[1-[4-(2,4-difluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(C)nc(CC2CCN(c3ccc(-c4ccc(F)cc4F)cc3)CC2)nc1C(N)=O
InChIInChI=1S/C26H26F2N4O3/c1-15-25(35-16(2)33)24(26(29)34)31-23(30-15)13-17-9-11-32(12-10-17)20-6-3-18(4-7-20)21-8-5-19(27)14-22(21)28/h3-8,14,17H,9-13H2,1-2H3,(H2,29,34)
InChIKeyXPJRGEHARIZHBA-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.21
Rot. Bonds6

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

[4-carbamoyl-2-[[1-[4-(2,4-difluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate (PubChem CID 123738216) has the molecular formula C26H26F2N4O3 and a molecular weight of 480.52 g/mol. Its IUPAC name is [4-carbamoyl-2-[[1-[4-(2,4-difluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[4-carbamoyl-2-[[1-[4-(2,4-difluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate
PubChem CID123738216
Molecular FormulaC26H26F2N4O3
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name[4-carbamoyl-2-[[1-[4-(2,4-difluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(C)nc(CC2CCN(c3ccc(-c4ccc(F)cc4F)cc3)CC2)nc1C(N)=O
InChIInChI=1S/C26H26F2N4O3/c1-15-25(35-16(2)33)24(26(29)34)31-23(30-15)13-17-9-11-32(12-10-17)20-6-3-18(4-7-20)21-8-5-19(27)14-22(21)28/h3-8,14,17H,9-13H2,1-2H3,(H2,29,34)
InChIKeyXPJRGEHARIZHBA-UHFFFAOYSA-N
XLogP4.21
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.21
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-(2,4-difluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate?
The IUPAC name of [4-carbamoyl-2-[[1-[4-(2,4-difluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate (CID 123738216) is [4-carbamoyl-2-[[1-[4-(2,4-difluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate.
What is the SMILES notation for [4-carbamoyl-2-[[1-[4-(2,4-difluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate?
The canonical SMILES for [4-carbamoyl-2-[[1-[4-(2,4-difluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate is CC(=O)Oc1c(C)nc(CC2CCN(c3ccc(-c4ccc(F)cc4F)cc3)CC2)nc1C(N)=O.
What is the InChIKey of [4-carbamoyl-2-[[1-[4-(2,4-difluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate?
The InChIKey is XPJRGEHARIZHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O3/c1-15-25(35-16(2)33)24(26(29)34)31-23(30-15)13-17-9-11-32(12-10-17)20-6-3-18(4-7-20)21-8-5-19(27)14-22(21)28/h3-8,14,17H,9-13H2,1-2H3,(H2,29,34).
What are the key properties of [4-carbamoyl-2-[[1-[4-(2,4-difluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate?
[4-carbamoyl-2-[[1-[4-(2,4-difluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate has a molecular weight of 480.52 g/mol, XLogP of 4.21, 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-(2,4-difluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate is sourced from PubChem (CID 123738216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).