3-[1-(2-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea

C19H29FN4O3S — CID 20610110

IUPAC3-[1-(2-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN(C(=O)NC1CCN(c2ccccc2F)CC1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C19H29FN4O3S/c1-22(16-9-13-24(14-10-16)28(2,26)27)19(25)21-15-7-11-23(12-8-15)18-6-4-3-5-17(18)20/h3-6,15-16H,7-14H2,1-2H3,(H,21,25)
InChIKeyQLPSDTODEMUFGN-UHFFFAOYSA-N
MW412.53 g/mol
LogP1.86
Rot. Bonds4

About 3-[1-(2-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea

3-[1-(2-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (PubChem CID 20610110) has the molecular formula C19H29FN4O3S and a molecular weight of 412.53 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[1-(2-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
PubChem CID20610110
Molecular FormulaC19H29FN4O3S
Molecular Weight412.53 g/mol
Exact Mass412.19
IUPAC Name3-[1-(2-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN(C(=O)NC1CCN(c2ccccc2F)CC1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C19H29FN4O3S/c1-22(16-9-13-24(14-10-16)28(2,26)27)19(25)21-15-7-11-23(12-8-15)18-6-4-3-5-17(18)20/h3-6,15-16H,7-14H2,1-2H3,(H,21,25)
InChIKeyQLPSDTODEMUFGN-UHFFFAOYSA-N
XLogP1.86
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 3-[1-(2-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (CID 20610110) is 3-[1-(2-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[1-(2-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 3-[1-(2-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is CN(C(=O)NC1CCN(c2ccccc2F)CC1)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-[1-(2-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The InChIKey is QLPSDTODEMUFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O3S/c1-22(16-9-13-24(14-10-16)28(2,26)27)19(25)21-15-7-11-23(12-8-15)18-6-4-3-5-17(18)20/h3-6,15-16H,7-14H2,1-2H3,(H,21,25).
What are the key properties of 3-[1-(2-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
3-[1-(2-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea has a molecular weight of 412.53 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 20610110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).