3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea;molecular hydrogen

C21H30F2N4O3S — CID 157434659

IUPAC3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea;molecular hydrogen
SMILESCC(C)S(=O)(=O)N1CCC(N(C)C(=O)Nc2ccc(-c3cc(F)cc(F)c3)nc2)CC1.[H][H].[H][H]
InChIInChI=1S/C21H26F2N4O3S.2H2/c1-14(2)31(29,30)27-8-6-19(7-9-27)26(3)21(28)25-18-4-5-20(24-13-18)15-10-16(22)12-17(23)11-15;;/h4-5,10-14,19H,6-9H2,1-3H3,(H,25,28);2*1H
InChIKeyBQYMGZGQMXVZKZ-UHFFFAOYSA-N
MW456.56 g/mol
LogP4.19
Rot. Bonds5

About 3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea;molecular hydrogen

3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea;molecular hydrogen (PubChem CID 157434659) has the molecular formula C21H30F2N4O3S and a molecular weight of 456.56 g/mol. Its IUPAC name is 3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea;molecular hydrogen.

Molecular Properties

Compound Name3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea;molecular hydrogen
PubChem CID157434659
Molecular FormulaC21H30F2N4O3S
Molecular Weight456.56 g/mol
Exact Mass456.20
IUPAC Name3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea;molecular hydrogen
SMILESCC(C)S(=O)(=O)N1CCC(N(C)C(=O)Nc2ccc(-c3cc(F)cc(F)c3)nc2)CC1.[H][H].[H][H]
InChIInChI=1S/C21H26F2N4O3S.2H2/c1-14(2)31(29,30)27-8-6-19(7-9-27)26(3)21(28)25-18-4-5-20(24-13-18)15-10-16(22)12-17(23)11-15;;/h4-5,10-14,19H,6-9H2,1-3H3,(H,25,28);2*1H
InChIKeyBQYMGZGQMXVZKZ-UHFFFAOYSA-N
XLogP4.19
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 54.19
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-propylsulfonylpiperidin-4-yl)urea
CID 10138917
3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-[1-(pyridine-4-carbonyl)piperidin-4-yl]urea
CID 10161144
1-[1-(4-bromo-2,3-dihydrothiophene-5-carbonyl)piperidin-4-yl]-3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methylurea
CID 71145731
3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea;methane
CID 161280002
3-[5-(3,5-difluorophenyl)pyrazin-2-yl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 10136719
3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 10158780
deuterium monohydride;1-methyl-1-(1-methylpiperidin-4-yl)-3-(6-phenyl-3-pyridinyl)urea
CID 161217615
CID 161056144
CID 161056144
3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-1-methylurea
CID 10114157
1-methyl-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea
CID 24812366
1-(1-benzoylpiperidin-4-yl)-3-[2-(3,5-difluorophenyl)pyrimidin-5-yl]-1-methylurea;methane
CID 158468317
3-[6-(5-chlorothiophen-2-yl)-3-pyridinyl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea;ethene
CID 157174013

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea;molecular hydrogen?
The IUPAC name of 3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea;molecular hydrogen (CID 157434659) is 3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea;molecular hydrogen.
What is the SMILES notation for 3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea;molecular hydrogen?
The canonical SMILES for 3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea;molecular hydrogen is CC(C)S(=O)(=O)N1CCC(N(C)C(=O)Nc2ccc(-c3cc(F)cc(F)c3)nc2)CC1.[H][H].[H][H].
What is the InChIKey of 3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea;molecular hydrogen?
The InChIKey is BQYMGZGQMXVZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O3S.2H2/c1-14(2)31(29,30)27-8-6-19(7-9-27)26(3)21(28)25-18-4-5-20(24-13-18)15-10-16(22)12-17(23)11-15;;/h4-5,10-14,19H,6-9H2,1-3H3,(H,25,28);2*1H.
What are the key properties of 3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea;molecular hydrogen?
3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea;molecular hydrogen has a molecular weight of 456.56 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,5-difluorophenyl)-3-pyridinyl]-1-methyl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)urea;molecular hydrogen is sourced from PubChem (CID 157434659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).