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

C19H28F2N4O3S — CID 10181110

IUPAC3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN(C(=O)NC1CCN(c2cc(F)cc(F)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C19H28F2N4O3S/c1-23(17-5-9-25(10-6-17)29(2,27)28)19(26)22-16-3-7-24(8-4-16)18-12-14(20)11-15(21)13-18/h11-13,16-17H,3-10H2,1-2H3,(H,22,26)
InChIKeyDXFTYTLVZLUFBU-UHFFFAOYSA-N
MW430.52 g/mol
LogP2.00
Rot. Bonds4

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

3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (PubChem CID 10181110) has the molecular formula C19H28F2N4O3S and a molecular weight of 430.52 g/mol. Its IUPAC name is 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
PubChem CID10181110
Molecular FormulaC19H28F2N4O3S
Molecular Weight430.52 g/mol
Exact Mass430.19
IUPAC Name3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea
SMILESCN(C(=O)NC1CCN(c2cc(F)cc(F)c2)CC1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C19H28F2N4O3S/c1-23(17-5-9-25(10-6-17)29(2,27)28)19(26)22-16-3-7-24(8-4-16)18-12-14(20)11-15(21)13-18/h11-13,16-17H,3-10H2,1-2H3,(H,22,26)
InChIKeyDXFTYTLVZLUFBU-UHFFFAOYSA-N
XLogP2.00
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea (CID 10181110) is 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is CN(C(=O)NC1CCN(c2cc(F)cc(F)c2)CC1)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
The InChIKey is DXFTYTLVZLUFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N4O3S/c1-23(17-5-9-25(10-6-17)29(2,27)28)19(26)22-16-3-7-24(8-4-16)18-12-14(20)11-15(21)13-18/h11-13,16-17H,3-10H2,1-2H3,(H,22,26).
What are the key properties of 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea?
3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea has a molecular weight of 430.52 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-methylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 10181110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).