3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea

C20H23F2N3O3S — CID 10273848

IUPAC3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C20H23F2N3O3S/c1-24(19-7-9-25(10-8-19)29(2,27)28)20(26)23-18-5-3-14(4-6-18)15-11-16(21)13-17(22)12-15/h3-6,11-13,19H,7-10H2,1-2H3,(H,23,26)
InChIKeyKGQIQERWVKNENW-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.52
Rot. Bonds4

About 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea

3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (PubChem CID 10273848) has the molecular formula C20H23F2N3O3S and a molecular weight of 423.49 g/mol. Its IUPAC name is 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
PubChem CID10273848
Molecular FormulaC20H23F2N3O3S
Molecular Weight423.49 g/mol
Exact Mass423.14
IUPAC Name3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C20H23F2N3O3S/c1-24(19-7-9-25(10-8-19)29(2,27)28)20(26)23-18-5-3-14(4-6-18)15-11-16(21)13-17(22)12-15/h3-6,11-13,19H,7-10H2,1-2H3,(H,23,26)
InChIKeyKGQIQERWVKNENW-UHFFFAOYSA-N
XLogP3.52
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (CID 10273848) is 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is CN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The InChIKey is KGQIQERWVKNENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O3S/c1-24(19-7-9-25(10-8-19)29(2,27)28)20(26)23-18-5-3-14(4-6-18)15-11-16(21)13-17(22)12-15/h3-6,11-13,19H,7-10H2,1-2H3,(H,23,26).
What are the key properties of 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea has a molecular weight of 423.49 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 10273848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).