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

C20H19F6N3O4S — CID 90654049

IUPAC1-[4-(trifluoromethoxy)phenyl]-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H19F6N3O4S/c21-19(22,23)13-1-7-17(8-2-13)34(31,32)29-11-9-15(10-12-29)28-18(30)27-14-3-5-16(6-4-14)33-20(24,25)26/h1-8,15H,9-12H2,(H2,27,28,30)
InChIKeyXABOSVGDQFTNGO-UHFFFAOYSA-N
MW511.44 g/mol
LogP4.58
Rot. Bonds5

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

1-[4-(trifluoromethoxy)phenyl]-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea (PubChem CID 90654049) has the molecular formula C20H19F6N3O4S and a molecular weight of 511.44 g/mol. Its IUPAC name is 1-[4-(trifluoromethoxy)phenyl]-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea.

Molecular Properties

Compound Name1-[4-(trifluoromethoxy)phenyl]-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
PubChem CID90654049
Molecular FormulaC20H19F6N3O4S
Molecular Weight511.44 g/mol
Exact Mass511.10
IUPAC Name1-[4-(trifluoromethoxy)phenyl]-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H19F6N3O4S/c21-19(22,23)13-1-7-17(8-2-13)34(31,32)29-11-9-15(10-12-29)28-18(30)27-14-3-5-16(6-4-14)33-20(24,25)26/h1-8,15H,9-12H2,(H2,27,28,30)
InChIKeyXABOSVGDQFTNGO-UHFFFAOYSA-N
XLogP4.58
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.44
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethoxy)phenyl]-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea?
The IUPAC name of 1-[4-(trifluoromethoxy)phenyl]-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea (CID 90654049) is 1-[4-(trifluoromethoxy)phenyl]-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea.
What is the SMILES notation for 1-[4-(trifluoromethoxy)phenyl]-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea?
The canonical SMILES for 1-[4-(trifluoromethoxy)phenyl]-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-[4-(trifluoromethoxy)phenyl]-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea?
The InChIKey is XABOSVGDQFTNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N3O4S/c21-19(22,23)13-1-7-17(8-2-13)34(31,32)29-11-9-15(10-12-29)28-18(30)27-14-3-5-16(6-4-14)33-20(24,25)26/h1-8,15H,9-12H2,(H2,27,28,30).
What are the key properties of 1-[4-(trifluoromethoxy)phenyl]-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea?
1-[4-(trifluoromethoxy)phenyl]-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea has a molecular weight of 511.44 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethoxy)phenyl]-3-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea is sourced from PubChem (CID 90654049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).