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

C17H24F3N3O4S — CID 71679326

IUPAC1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCCCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H24F3N3O4S/c1-2-3-12-28(25,26)23-10-8-14(9-11-23)22-16(24)21-13-4-6-15(7-5-13)27-17(18,19)20/h4-7,14H,2-3,8-12H2,1H3,(H2,21,22,24)
InChIKeyPKBQCKUAWUJAPW-UHFFFAOYSA-N
MW423.46 g/mol
LogP3.30
Rot. Bonds7

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

1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 71679326) has the molecular formula C17H24F3N3O4S and a molecular weight of 423.46 g/mol. Its IUPAC name is 1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID71679326
Molecular FormulaC17H24F3N3O4S
Molecular Weight423.46 g/mol
Exact Mass423.14
IUPAC Name1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCCCCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H24F3N3O4S/c1-2-3-12-28(25,26)23-10-8-14(9-11-23)22-16(24)21-13-4-6-15(7-5-13)27-17(18,19)20/h4-7,14H,2-3,8-12H2,1H3,(H2,21,22,24)
InChIKeyPKBQCKUAWUJAPW-UHFFFAOYSA-N
XLogP3.30
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 71679326) is 1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea is CCCCS(=O)(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is PKBQCKUAWUJAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O4S/c1-2-3-12-28(25,26)23-10-8-14(9-11-23)22-16(24)21-13-4-6-15(7-5-13)27-17(18,19)20/h4-7,14H,2-3,8-12H2,1H3,(H2,21,22,24).
What are the key properties of 1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 423.46 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 71679326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).