1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea

C18H27F2N3O4S — CID 154860590

IUPAC1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea
SMILESCc1ccc(OCCNC(=O)NCC2CCN(S(=O)(=O)C(F)F)CC2)c(C)c1
InChIInChI=1S/C18H27F2N3O4S/c1-13-3-4-16(14(2)11-13)27-10-7-21-18(24)22-12-15-5-8-23(9-6-15)28(25,26)17(19)20/h3-4,11,15,17H,5-10,12H2,1-2H3,(H2,21,22,24)
InChIKeyZXHBAEYNOTYLST-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.25
Rot. Bonds8

About 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea

1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea (PubChem CID 154860590) has the molecular formula C18H27F2N3O4S and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea
PubChem CID154860590
Molecular FormulaC18H27F2N3O4S
Molecular Weight419.49 g/mol
Exact Mass419.17
IUPAC Name1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea
SMILESCc1ccc(OCCNC(=O)NCC2CCN(S(=O)(=O)C(F)F)CC2)c(C)c1
InChIInChI=1S/C18H27F2N3O4S/c1-13-3-4-16(14(2)11-13)27-10-7-21-18(24)22-12-15-5-8-23(9-6-15)28(25,26)17(19)20/h3-4,11,15,17H,5-10,12H2,1-2H3,(H2,21,22,24)
InChIKeyZXHBAEYNOTYLST-UHFFFAOYSA-N
XLogP2.25
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea?
The IUPAC name of 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea (CID 154860590) is 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea.
What is the SMILES notation for 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea?
The canonical SMILES for 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea is Cc1ccc(OCCNC(=O)NCC2CCN(S(=O)(=O)C(F)F)CC2)c(C)c1.
What is the InChIKey of 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea?
The InChIKey is ZXHBAEYNOTYLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F2N3O4S/c1-13-3-4-16(14(2)11-13)27-10-7-21-18(24)22-12-15-5-8-23(9-6-15)28(25,26)17(19)20/h3-4,11,15,17H,5-10,12H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea?
1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea has a molecular weight of 419.49 g/mol, XLogP of 2.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[2-(2,4-dimethylphenoxy)ethyl]urea is sourced from PubChem (CID 154860590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).