1-propyl-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine

C21H24F3NO4S — CID 162467609

IUPAC1-propyl-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine
SMILESCCCN1CCC(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C21H24F3NO4S/c1-2-13-25-14-11-20(12-15-25)30(26,27)19-9-7-17(8-10-19)28-16-3-5-18(6-4-16)29-21(22,23)24/h3-10,20H,2,11-15H2,1H3
InChIKeyQFKXDFFIUQYTSF-UHFFFAOYSA-N
MW443.49 g/mol
LogP5.03
Rot. Bonds7

About 1-propyl-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine

1-propyl-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine (PubChem CID 162467609) has the molecular formula C21H24F3NO4S and a molecular weight of 443.49 g/mol. Its IUPAC name is 1-propyl-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine.

Molecular Properties

Compound Name1-propyl-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine
PubChem CID162467609
Molecular FormulaC21H24F3NO4S
Molecular Weight443.49 g/mol
Exact Mass443.14
IUPAC Name1-propyl-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine
SMILESCCCN1CCC(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C21H24F3NO4S/c1-2-13-25-14-11-20(12-15-25)30(26,27)19-9-7-17(8-10-19)28-16-3-5-18(6-4-16)29-21(22,23)24/h3-10,20H,2,11-15H2,1H3
InChIKeyQFKXDFFIUQYTSF-UHFFFAOYSA-N
XLogP5.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-propyl-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine?
The IUPAC name of 1-propyl-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine (CID 162467609) is 1-propyl-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine.
What is the SMILES notation for 1-propyl-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine?
The canonical SMILES for 1-propyl-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine is CCCN1CCC(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-propyl-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine?
The InChIKey is QFKXDFFIUQYTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO4S/c1-2-13-25-14-11-20(12-15-25)30(26,27)19-9-7-17(8-10-19)28-16-3-5-18(6-4-16)29-21(22,23)24/h3-10,20H,2,11-15H2,1H3.
What are the key properties of 1-propyl-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine?
1-propyl-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine has a molecular weight of 443.49 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine is sourced from PubChem (CID 162467609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).