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

C16H22F3N3O3S — CID 24898341

IUPAC1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)S(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H22F3N3O3S/c1-11(2)26(24,25)22-9-7-14(8-10-22)21-15(23)20-13-5-3-12(4-6-13)16(17,18)19/h3-6,11,14H,7-10H2,1-2H3,(H2,20,21,23)
InChIKeyUWYCQAWAVUDULH-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.03
Rot. Bonds4

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

1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 24898341) has the molecular formula C16H22F3N3O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is 1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID24898341
Molecular FormulaC16H22F3N3O3S
Molecular Weight393.43 g/mol
Exact Mass393.13
IUPAC Name1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESCC(C)S(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H22F3N3O3S/c1-11(2)26(24,25)22-9-7-14(8-10-22)21-15(23)20-13-5-3-12(4-6-13)16(17,18)19/h3-6,11,14H,7-10H2,1-2H3,(H2,20,21,23)
InChIKeyUWYCQAWAVUDULH-UHFFFAOYSA-N
XLogP3.03
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea (CID 24898341) is 1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea is CC(C)S(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is UWYCQAWAVUDULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3S/c1-11(2)26(24,25)22-9-7-14(8-10-22)21-15(23)20-13-5-3-12(4-6-13)16(17,18)19/h3-6,11,14H,7-10H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea?
1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 393.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 24898341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).