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

C23H28F3N3O3S — CID 126696259

IUPAC1-benzyl-1-(1-propylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCS(=O)(=O)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H28F3N3O3S/c1-2-15-33(31,32)28-13-11-21(12-14-28)29(17-18-7-4-3-5-8-18)22(30)27-20-10-6-9-19(16-20)23(24,25)26/h3-10,16,21H,2,11-15,17H2,1H3,(H,27,30)
InChIKeyCDQKYFAYRNSLQU-UHFFFAOYSA-N
MW483.56 g/mol
LogP4.94
Rot. Bonds7

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

1-benzyl-1-(1-propylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126696259) has the molecular formula C23H28F3N3O3S and a molecular weight of 483.56 g/mol. Its IUPAC name is 1-benzyl-1-(1-propylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-(1-propylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126696259
Molecular FormulaC23H28F3N3O3S
Molecular Weight483.56 g/mol
Exact Mass483.18
IUPAC Name1-benzyl-1-(1-propylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCS(=O)(=O)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H28F3N3O3S/c1-2-15-33(31,32)28-13-11-21(12-14-28)29(17-18-7-4-3-5-8-18)22(30)27-20-10-6-9-19(16-20)23(24,25)26/h3-10,16,21H,2,11-15,17H2,1H3,(H,27,30)
InChIKeyCDQKYFAYRNSLQU-UHFFFAOYSA-N
XLogP4.94
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(1-propylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-(1-propylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 126696259) is 1-benzyl-1-(1-propylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-(1-propylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-(1-propylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is CCCS(=O)(=O)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-benzyl-1-(1-propylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is CDQKYFAYRNSLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O3S/c1-2-15-33(31,32)28-13-11-21(12-14-28)29(17-18-7-4-3-5-8-18)22(30)27-20-10-6-9-19(16-20)23(24,25)26/h3-10,16,21H,2,11-15,17H2,1H3,(H,27,30).
What are the key properties of 1-benzyl-1-(1-propylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-benzyl-1-(1-propylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 483.56 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(1-propylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126696259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).