1-pyridin-2-yl-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea

C18H19F3N4O5S — CID 44553622

IUPAC1-pyridin-2-yl-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
SMILESO=C(NOC1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)Nc1ccccn1
InChIInChI=1S/C18H19F3N4O5S/c19-18(20,21)29-13-4-6-15(7-5-13)31(27,28)25-11-8-14(9-12-25)30-24-17(26)23-16-3-1-2-10-22-16/h1-7,10,14H,8-9,11-12H2,(H2,22,23,24,26)
InChIKeyFQBVBGYPGBJYKN-UHFFFAOYSA-N
MW460.43 g/mol
LogP2.89
Rot. Bonds6

About 1-pyridin-2-yl-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea

1-pyridin-2-yl-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea (PubChem CID 44553622) has the molecular formula C18H19F3N4O5S and a molecular weight of 460.43 g/mol. Its IUPAC name is 1-pyridin-2-yl-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea.

Molecular Properties

Compound Name1-pyridin-2-yl-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
PubChem CID44553622
Molecular FormulaC18H19F3N4O5S
Molecular Weight460.43 g/mol
Exact Mass460.10
IUPAC Name1-pyridin-2-yl-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
SMILESO=C(NOC1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)Nc1ccccn1
InChIInChI=1S/C18H19F3N4O5S/c19-18(20,21)29-13-4-6-15(7-5-13)31(27,28)25-11-8-14(9-12-25)30-24-17(26)23-16-3-1-2-10-22-16/h1-7,10,14H,8-9,11-12H2,(H2,22,23,24,26)
InChIKeyFQBVBGYPGBJYKN-UHFFFAOYSA-N
XLogP2.89
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-2-yl-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea?
The IUPAC name of 1-pyridin-2-yl-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea (CID 44553622) is 1-pyridin-2-yl-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea.
What is the SMILES notation for 1-pyridin-2-yl-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea?
The canonical SMILES for 1-pyridin-2-yl-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea is O=C(NOC1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)Nc1ccccn1.
What is the InChIKey of 1-pyridin-2-yl-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea?
The InChIKey is FQBVBGYPGBJYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O5S/c19-18(20,21)29-13-4-6-15(7-5-13)31(27,28)25-11-8-14(9-12-25)30-24-17(26)23-16-3-1-2-10-22-16/h1-7,10,14H,8-9,11-12H2,(H2,22,23,24,26).
What are the key properties of 1-pyridin-2-yl-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea?
1-pyridin-2-yl-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea has a molecular weight of 460.43 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-2-yl-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea is sourced from PubChem (CID 44553622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).