3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea

C20H30F2N4O3S — CID 10275303

IUPAC3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea
SMILESCCS(=O)(=O)N1CCC(N(C)C(=O)NC2CCN(c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C20H30F2N4O3S/c1-3-30(28,29)26-10-6-18(7-11-26)24(2)20(27)23-17-4-8-25(9-5-17)19-13-15(21)12-16(22)14-19/h12-14,17-18H,3-11H2,1-2H3,(H,23,27)
InChIKeyCOKGNASNCZQRRM-UHFFFAOYSA-N
MW444.55 g/mol
LogP2.39
Rot. Bonds5

About 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea

3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea (PubChem CID 10275303) has the molecular formula C20H30F2N4O3S and a molecular weight of 444.55 g/mol. Its IUPAC name is 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea.

Molecular Properties

Compound Name3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea
PubChem CID10275303
Molecular FormulaC20H30F2N4O3S
Molecular Weight444.55 g/mol
Exact Mass444.20
IUPAC Name3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea
SMILESCCS(=O)(=O)N1CCC(N(C)C(=O)NC2CCN(c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C20H30F2N4O3S/c1-3-30(28,29)26-10-6-18(7-11-26)24(2)20(27)23-17-4-8-25(9-5-17)19-13-15(21)12-16(22)14-19/h12-14,17-18H,3-11H2,1-2H3,(H,23,27)
InChIKeyCOKGNASNCZQRRM-UHFFFAOYSA-N
XLogP2.39
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.39
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-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea?
The IUPAC name of 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea (CID 10275303) is 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea.
What is the SMILES notation for 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea?
The canonical SMILES for 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea is CCS(=O)(=O)N1CCC(N(C)C(=O)NC2CCN(c3cc(F)cc(F)c3)CC2)CC1.
What is the InChIKey of 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea?
The InChIKey is COKGNASNCZQRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N4O3S/c1-3-30(28,29)26-10-6-18(7-11-26)24(2)20(27)23-17-4-8-25(9-5-17)19-13-15(21)12-16(22)14-19/h12-14,17-18H,3-11H2,1-2H3,(H,23,27).
What are the key properties of 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea?
3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea has a molecular weight of 444.55 g/mol, XLogP of 2.39, 5 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-(1-ethylsulfonylpiperidin-4-yl)-1-methylurea is sourced from PubChem (CID 10275303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).