1-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea

C25H23BrF2N4O2 — CID 20782205

IUPAC1-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(C(=O)c2cncc(Br)c2)CC1
InChIInChI=1S/C25H23BrF2N4O2/c1-31(23-6-8-32(9-7-23)24(33)18-10-19(26)15-29-14-18)25(34)30-22-4-2-16(3-5-22)17-11-20(27)13-21(28)12-17/h2-5,10-15,23H,6-9H2,1H3,(H,30,34)
InChIKeyKQLTWOVXETYJIH-UHFFFAOYSA-N
MW529.39 g/mol
LogP5.56
Rot. Bonds4

About 1-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea

1-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea (PubChem CID 20782205) has the molecular formula C25H23BrF2N4O2 and a molecular weight of 529.39 g/mol. Its IUPAC name is 1-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
PubChem CID20782205
Molecular FormulaC25H23BrF2N4O2
Molecular Weight529.39 g/mol
Exact Mass528.10
IUPAC Name1-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(C(=O)c2cncc(Br)c2)CC1
InChIInChI=1S/C25H23BrF2N4O2/c1-31(23-6-8-32(9-7-23)24(33)18-10-19(26)15-29-14-18)25(34)30-22-4-2-16(3-5-22)17-11-20(27)13-21(28)12-17/h2-5,10-15,23H,6-9H2,1H3,(H,30,34)
InChIKeyKQLTWOVXETYJIH-UHFFFAOYSA-N
XLogP5.56
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.39
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(5-methylpyridine-3-carbonyl)piperidin-4-yl]urea
CID 20782384
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-(pyridine-4-carbonyl)piperidin-4-yl]urea
CID 10161144
1-[1-(2-aminoacetyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782190
1-[1-(6-bromopyrimidin-4-yl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782213
1-(1-benzoylpiperidin-4-yl)-3-[2-(3,5-difluorophenyl)pyrimidin-5-yl]-1-methylurea;methane
CID 158468317
3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-1-methylurea
CID 10114157
1-[1-(cyanomethyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
CID 20782233
4-(3,5-difluorophenyl)aniline;3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-pyridin-3-ylpiperidin-4-yl)urea
CID 158600699
3-[4-(3-fluorophenyl)phenyl]-1-methyl-1-[1-(6-oxo-1H-pyrazine-3-carbonyl)piperidin-4-yl]urea
CID 20782431
1-[1-(4-bromo-2,3-dihydrothiophene-5-carbonyl)piperidin-4-yl]-3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methylurea
CID 71145731
N-[4-[[4-(3,5-difluorophenyl)phenyl]carbamoyl-methylamino]cyclohexyl]acetamide
CID 20782503

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea?
The IUPAC name of 1-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea (CID 20782205) is 1-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea.
What is the SMILES notation for 1-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea?
The canonical SMILES for 1-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea is CN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(C(=O)c2cncc(Br)c2)CC1.
What is the InChIKey of 1-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea?
The InChIKey is KQLTWOVXETYJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrF2N4O2/c1-31(23-6-8-32(9-7-23)24(33)18-10-19(26)15-29-14-18)25(34)30-22-4-2-16(3-5-22)17-11-20(27)13-21(28)12-17/h2-5,10-15,23H,6-9H2,1H3,(H,30,34).
What are the key properties of 1-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea?
1-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea has a molecular weight of 529.39 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea is sourced from PubChem (CID 20782205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).