N-[(2-cyclopropyl-4-fluorophenyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine

C22H22F4N2O4S — CID 87661063

IUPACN-[(2-cyclopropyl-4-fluorophenyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(=NOCc2ccc(F)cc2C2CC2)CC1
InChIInChI=1S/C22H22F4N2O4S/c23-17-4-3-16(21(13-17)15-1-2-15)14-31-27-18-9-11-28(12-10-18)33(29,30)20-7-5-19(6-8-20)32-22(24,25)26/h3-8,13,15H,1-2,9-12,14H2
InChIKeyDLIRXMAIHJBMMA-UHFFFAOYSA-N
MW486.49 g/mol
LogP4.96
Rot. Bonds7

About N-[(2-cyclopropyl-4-fluorophenyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine

N-[(2-cyclopropyl-4-fluorophenyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine (PubChem CID 87661063) has the molecular formula C22H22F4N2O4S and a molecular weight of 486.49 g/mol. Its IUPAC name is N-[(2-cyclopropyl-4-fluorophenyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine.

Molecular Properties

Compound NameN-[(2-cyclopropyl-4-fluorophenyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine
PubChem CID87661063
Molecular FormulaC22H22F4N2O4S
Molecular Weight486.49 g/mol
Exact Mass486.12
IUPAC NameN-[(2-cyclopropyl-4-fluorophenyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(=NOCc2ccc(F)cc2C2CC2)CC1
InChIInChI=1S/C22H22F4N2O4S/c23-17-4-3-16(21(13-17)15-1-2-15)14-31-27-18-9-11-28(12-10-18)33(29,30)20-7-5-19(6-8-20)32-22(24,25)26/h3-8,13,15H,1-2,9-12,14H2
InChIKeyDLIRXMAIHJBMMA-UHFFFAOYSA-N
XLogP4.96
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclopropyl-4-fluorophenyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine?
The IUPAC name of N-[(2-cyclopropyl-4-fluorophenyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine (CID 87661063) is N-[(2-cyclopropyl-4-fluorophenyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine.
What is the SMILES notation for N-[(2-cyclopropyl-4-fluorophenyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine?
The canonical SMILES for N-[(2-cyclopropyl-4-fluorophenyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(=NOCc2ccc(F)cc2C2CC2)CC1.
What is the InChIKey of N-[(2-cyclopropyl-4-fluorophenyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine?
The InChIKey is DLIRXMAIHJBMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O4S/c23-17-4-3-16(21(13-17)15-1-2-15)14-31-27-18-9-11-28(12-10-18)33(29,30)20-7-5-19(6-8-20)32-22(24,25)26/h3-8,13,15H,1-2,9-12,14H2.
What are the key properties of N-[(2-cyclopropyl-4-fluorophenyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine?
N-[(2-cyclopropyl-4-fluorophenyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine has a molecular weight of 486.49 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclopropyl-4-fluorophenyl)methoxy]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-imine is sourced from PubChem (CID 87661063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).