1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea

C14H18F3N3O4S — CID 25093353

IUPAC1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C14H18F3N3O4S/c1-25(22,23)20-8-6-11(7-9-20)19-13(21)18-10-2-4-12(5-3-10)24-14(15,16)17/h2-5,11H,6-9H2,1H3,(H2,18,19,21)
InChIKeyYORLNOBDSZJFQQ-UHFFFAOYSA-N
MW381.38 g/mol
LogP2.13
Rot. Bonds4

About 1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea

1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 25093353) has the molecular formula C14H18F3N3O4S and a molecular weight of 381.38 g/mol. Its IUPAC name is 1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID25093353
Molecular FormulaC14H18F3N3O4S
Molecular Weight381.38 g/mol
Exact Mass381.10
IUPAC Name1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C14H18F3N3O4S/c1-25(22,23)20-8-6-11(7-9-20)19-13(21)18-10-2-4-12(5-3-10)24-14(15,16)17/h2-5,11H,6-9H2,1H3,(H2,18,19,21)
InChIKeyYORLNOBDSZJFQQ-UHFFFAOYSA-N
XLogP2.13
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 25093353) is 1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea is CS(=O)(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is YORLNOBDSZJFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O4S/c1-25(22,23)20-8-6-11(7-9-20)19-13(21)18-10-2-4-12(5-3-10)24-14(15,16)17/h2-5,11H,6-9H2,1H3,(H2,18,19,21).
What are the key properties of 1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 381.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 25093353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).