1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide

C22H25F3N2O6S — CID 10141840

IUPAC1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
SMILESCOCCN1CCC(C(N)=O)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C22H25F3N2O6S/c1-31-15-14-27-12-10-21(11-13-27,20(26)28)34(29,30)19-8-6-17(7-9-19)32-16-2-4-18(5-3-16)33-22(23,24)25/h2-9H,10-15H2,1H3,(H2,26,28)
InChIKeyFJWOSQOXNXGDQI-UHFFFAOYSA-N
MW502.51 g/mol
LogP3.12
Rot. Bonds9

About 1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide

1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide (PubChem CID 10141840) has the molecular formula C22H25F3N2O6S and a molecular weight of 502.51 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
PubChem CID10141840
Molecular FormulaC22H25F3N2O6S
Molecular Weight502.51 g/mol
Exact Mass502.14
IUPAC Name1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide
SMILESCOCCN1CCC(C(N)=O)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C22H25F3N2O6S/c1-31-15-14-27-12-10-21(11-13-27,20(26)28)34(29,30)19-8-6-17(7-9-19)32-16-2-4-18(5-3-16)33-22(23,24)25/h2-9H,10-15H2,1H3,(H2,26,28)
InChIKeyFJWOSQOXNXGDQI-UHFFFAOYSA-N
XLogP3.12
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide?
The IUPAC name of 1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide (CID 10141840) is 1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide?
The canonical SMILES for 1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide is COCCN1CCC(C(N)=O)(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of 1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide?
The InChIKey is FJWOSQOXNXGDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O6S/c1-31-15-14-27-12-10-21(11-13-27,20(26)28)34(29,30)19-8-6-17(7-9-19)32-16-2-4-18(5-3-16)33-22(23,24)25/h2-9H,10-15H2,1H3,(H2,26,28).
What are the key properties of 1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide?
1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide has a molecular weight of 502.51 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 10141840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).