1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea

C16H22F3N3O4S — CID 25069816

IUPAC1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)S(=O)(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H22F3N3O4S/c1-11(2)27(24,25)22-9-7-13(8-10-22)21-15(23)20-12-3-5-14(6-4-12)26-16(17,18)19/h3-6,11,13H,7-10H2,1-2H3,(H2,20,21,23)
InChIKeyBFHZANLWUWANDR-UHFFFAOYSA-N
MW409.43 g/mol
LogP2.91
Rot. Bonds5

About 1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea

1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 25069816) has the molecular formula C16H22F3N3O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is 1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID25069816
Molecular FormulaC16H22F3N3O4S
Molecular Weight409.43 g/mol
Exact Mass409.13
IUPAC Name1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCC(C)S(=O)(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C16H22F3N3O4S/c1-11(2)27(24,25)22-9-7-13(8-10-22)21-15(23)20-12-3-5-14(6-4-12)26-16(17,18)19/h3-6,11,13H,7-10H2,1-2H3,(H2,20,21,23)
InChIKeyBFHZANLWUWANDR-UHFFFAOYSA-N
XLogP2.91
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea (CID 25069816) is 1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea is CC(C)S(=O)(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is BFHZANLWUWANDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O4S/c1-11(2)27(24,25)22-9-7-13(8-10-22)21-15(23)20-12-3-5-14(6-4-12)26-16(17,18)19/h3-6,11,13H,7-10H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea?
1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 409.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 25069816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).