1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea

C17H24F3N3O3S — CID 56968119

IUPAC1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCCCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H24F3N3O3S/c1-2-3-12-27(25,26)23-10-8-15(9-11-23)22-16(24)21-14-6-4-13(5-7-14)17(18,19)20/h4-7,15H,2-3,8-12H2,1H3,(H2,21,22,24)
InChIKeyQYIZKIYWRQWALF-UHFFFAOYSA-N
MW407.46 g/mol
LogP3.42
Rot. Bonds6

About 1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea

1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 56968119) has the molecular formula C17H24F3N3O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID56968119
Molecular FormulaC17H24F3N3O3S
Molecular Weight407.46 g/mol
Exact Mass407.15
IUPAC Name1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCCCCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H24F3N3O3S/c1-2-3-12-27(25,26)23-10-8-15(9-11-23)22-16(24)21-14-6-4-13(5-7-14)17(18,19)20/h4-7,15H,2-3,8-12H2,1H3,(H2,21,22,24)
InChIKeyQYIZKIYWRQWALF-UHFFFAOYSA-N
XLogP3.42
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea (CID 56968119) is 1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea is CCCCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is QYIZKIYWRQWALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O3S/c1-2-3-12-27(25,26)23-10-8-15(9-11-23)22-16(24)21-14-6-4-13(5-7-14)17(18,19)20/h4-7,15H,2-3,8-12H2,1H3,(H2,21,22,24).
What are the key properties of 1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 407.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 56968119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).