[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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Related Compounds

[4-carbamoyl-2-[[1-[4-(4-fluorophenyl)phenyl]piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate
CID 123175393
[4-carbamoyl-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]methyl]-6-methylpyrimidin-5-yl] acetate
CID 123740902
[2-[[1-(4-benzyl-2-bromophenyl)piperidin-4-yl]methyl]-4-carbamoyl-6-methylpyrimidin-5-yl] acetate
CID 123829272
5-[2-[[1-[4-(3-fluorophenyl)phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidin-4-yl]-5-oxopentanoic acid
CID 153136721
6-methyl-5-phenylmethoxy-2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-4-carboxylic acid
CID 67156070
5-hydroxy-2-[[1-[4-[(3-hydroxy-1,2-dihydropyridin-5-yl)methyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carboxamide
CID 70965908
ethyl 2-deuterio-2-[[2-[[1-[4-(4-formylphenyl)phenyl]piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carbonyl]amino]acetate
CID 123647219
2-[[2-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257749
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-acetyloxy-5-(2,4-difluorophenyl)benzoic acid
CID 10447030
2-[[1-(4-cyclopropylphenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbaldehyde
CID 174627831
2-[[2-[[1-(3,4-dichlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257727

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).