1-(1-benzoylpiperidin-4-yl)-3-[2-(3,5-difluorophenyl)pyrimidin-5-yl]-1-methylurea;methane

C25H27F2N5O2 — CID 158468317

IUPAC1-(1-benzoylpiperidin-4-yl)-3-[2-(3,5-difluorophenyl)pyrimidin-5-yl]-1-methylurea;methane
SMILESC.CN(C(=O)Nc1cnc(-c2cc(F)cc(F)c2)nc1)C1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C24H23F2N5O2.CH4/c1-30(21-7-9-31(10-8-21)23(32)16-5-3-2-4-6-16)24(33)29-20-14-27-22(28-15-20)17-11-18(25)13-19(26)12-17;/h2-6,11-15,21H,7-10H2,1H3,(H,29,33);1H4
InChIKeyHGAPOWKHSXABKT-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.83
Rot. Bonds4

About 1-(1-benzoylpiperidin-4-yl)-3-[2-(3,5-difluorophenyl)pyrimidin-5-yl]-1-methylurea;methane

1-(1-benzoylpiperidin-4-yl)-3-[2-(3,5-difluorophenyl)pyrimidin-5-yl]-1-methylurea;methane (PubChem CID 158468317) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is 1-(1-benzoylpiperidin-4-yl)-3-[2-(3,5-difluorophenyl)pyrimidin-5-yl]-1-methylurea;methane.

Molecular Properties

Compound Name1-(1-benzoylpiperidin-4-yl)-3-[2-(3,5-difluorophenyl)pyrimidin-5-yl]-1-methylurea;methane
PubChem CID158468317
Molecular FormulaC25H27F2N5O2
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name1-(1-benzoylpiperidin-4-yl)-3-[2-(3,5-difluorophenyl)pyrimidin-5-yl]-1-methylurea;methane
SMILESC.CN(C(=O)Nc1cnc(-c2cc(F)cc(F)c2)nc1)C1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C24H23F2N5O2.CH4/c1-30(21-7-9-31(10-8-21)23(32)16-5-3-2-4-6-16)24(33)29-20-14-27-22(28-15-20)17-11-18(25)13-19(26)12-17;/h2-6,11-15,21H,7-10H2,1H3,(H,29,33);1H4
InChIKeyHGAPOWKHSXABKT-UHFFFAOYSA-N
XLogP4.83
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea
CID 10161144
3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(5-methylpyridine-3-carbonyl)piperidin-4-yl]urea
CID 20782384
1-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782205
1-[1-(4-bromo-2,3-dihydrothiophene-5-carbonyl)piperidin-4-yl]-3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methylurea
CID 71145731
3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-1-methylurea
CID 10114157
1-(1-acetylpiperidin-4-yl)-3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methylurea
CID 10179396
3-[4-(3-fluorophenyl)phenyl]-1-methyl-1-[1-(6-oxo-1H-pyrazine-3-carbonyl)piperidin-4-yl]urea
CID 20782431
3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 10158780
3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea;molecular hydrogen
CID 157434659
1-[1-(2-aminoacetyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782190
N-(1-benzoylpiperidin-4-yl)-N-methylacetamide
CID 166180751
3-[5-chloro-6-(3-fluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea
CID 10295548

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzoylpiperidin-4-yl)-3-[2-(3,5-difluorophenyl)pyrimidin-5-yl]-1-methylurea;methane?
The IUPAC name of 1-(1-benzoylpiperidin-4-yl)-3-[2-(3,5-difluorophenyl)pyrimidin-5-yl]-1-methylurea;methane (CID 158468317) is 1-(1-benzoylpiperidin-4-yl)-3-[2-(3,5-difluorophenyl)pyrimidin-5-yl]-1-methylurea;methane.
What is the SMILES notation for 1-(1-benzoylpiperidin-4-yl)-3-[2-(3,5-difluorophenyl)pyrimidin-5-yl]-1-methylurea;methane?
The canonical SMILES for 1-(1-benzoylpiperidin-4-yl)-3-[2-(3,5-difluorophenyl)pyrimidin-5-yl]-1-methylurea;methane is C.CN(C(=O)Nc1cnc(-c2cc(F)cc(F)c2)nc1)C1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(1-benzoylpiperidin-4-yl)-3-[2-(3,5-difluorophenyl)pyrimidin-5-yl]-1-methylurea;methane?
The InChIKey is HGAPOWKHSXABKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N5O2.CH4/c1-30(21-7-9-31(10-8-21)23(32)16-5-3-2-4-6-16)24(33)29-20-14-27-22(28-15-20)17-11-18(25)13-19(26)12-17;/h2-6,11-15,21H,7-10H2,1H3,(H,29,33);1H4.
What are the key properties of 1-(1-benzoylpiperidin-4-yl)-3-[2-(3,5-difluorophenyl)pyrimidin-5-yl]-1-methylurea;methane?
1-(1-benzoylpiperidin-4-yl)-3-[2-(3,5-difluorophenyl)pyrimidin-5-yl]-1-methylurea;methane has a molecular weight of 467.52 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzoylpiperidin-4-yl)-3-[2-(3,5-difluorophenyl)pyrimidin-5-yl]-1-methylurea;methane is sourced from PubChem (CID 158468317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).