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

C21H32F2N4O3S — CID 10161574

IUPAC3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea
SMILESCCCS(=O)(=O)N1CCC(N(C)C(=O)NC2CCN(c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C21H32F2N4O3S/c1-3-12-31(29,30)27-10-6-19(7-11-27)25(2)21(28)24-18-4-8-26(9-5-18)20-14-16(22)13-17(23)15-20/h13-15,18-19H,3-12H2,1-2H3,(H,24,28)
InChIKeyZZSGJRBLEPZHBD-UHFFFAOYSA-N
MW458.58 g/mol
LogP2.78
Rot. Bonds6

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

3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea (PubChem CID 10161574) has the molecular formula C21H32F2N4O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea
PubChem CID10161574
Molecular FormulaC21H32F2N4O3S
Molecular Weight458.58 g/mol
Exact Mass458.22
IUPAC Name3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea
SMILESCCCS(=O)(=O)N1CCC(N(C)C(=O)NC2CCN(c3cc(F)cc(F)c3)CC2)CC1
InChIInChI=1S/C21H32F2N4O3S/c1-3-12-31(29,30)27-10-6-19(7-11-27)25(2)21(28)24-18-4-8-26(9-5-18)20-14-16(22)13-17(23)15-20/h13-15,18-19H,3-12H2,1-2H3,(H,24,28)
InChIKeyZZSGJRBLEPZHBD-UHFFFAOYSA-N
XLogP2.78
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.78
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-propylsulfonylpiperidin-4-yl)urea?
The IUPAC name of 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea (CID 10161574) is 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea?
The canonical SMILES for 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea is CCCS(=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-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea?
The InChIKey is ZZSGJRBLEPZHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2N4O3S/c1-3-12-31(29,30)27-10-6-19(7-11-27)25(2)21(28)24-18-4-8-26(9-5-18)20-14-16(22)13-17(23)15-20/h13-15,18-19H,3-12H2,1-2H3,(H,24,28).
What are the key properties of 3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea?
3-[1-(3,5-difluorophenyl)piperidin-4-yl]-1-methyl-1-(1-propylsulfonylpiperidin-4-yl)urea has a molecular weight of 458.58 g/mol, XLogP of 2.78, 6 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-propylsulfonylpiperidin-4-yl)urea is sourced from PubChem (CID 10161574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).