4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]morpholine

C22H25F4N3O3S — CID 24906103

IUPAC4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]morpholine
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C22H25F4N3O3S/c1-16-15-28(21-6-5-17(23)13-20(21)22(24,25)26)7-8-29(16)33(30,31)19-4-2-3-18(14-19)27-9-11-32-12-10-27/h2-6,13-14,16H,7-12,15H2,1H3/t16-/m1/s1
InChIKeyYUENSCUAFVNRDX-MRXNPFEDSA-N
MW487.52 g/mol
LogP3.58
Rot. Bonds4

About 4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]morpholine

4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]morpholine (PubChem CID 24906103) has the molecular formula C22H25F4N3O3S and a molecular weight of 487.52 g/mol. Its IUPAC name is 4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]morpholine.

Molecular Properties

Compound Name4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]morpholine
PubChem CID24906103
Molecular FormulaC22H25F4N3O3S
Molecular Weight487.52 g/mol
Exact Mass487.16
IUPAC Name4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]morpholine
SMILESC[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCOCC2)c1
InChIInChI=1S/C22H25F4N3O3S/c1-16-15-28(21-6-5-17(23)13-20(21)22(24,25)26)7-8-29(16)33(30,31)19-4-2-3-18(14-19)27-9-11-32-12-10-27/h2-6,13-14,16H,7-12,15H2,1H3/t16-/m1/s1
InChIKeyYUENSCUAFVNRDX-MRXNPFEDSA-N
XLogP3.58
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]morpholine?
The IUPAC name of 4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]morpholine (CID 24906103) is 4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]morpholine.
What is the SMILES notation for 4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]morpholine?
The canonical SMILES for 4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]morpholine is C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc(N2CCOCC2)c1.
What is the InChIKey of 4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]morpholine?
The InChIKey is YUENSCUAFVNRDX-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25F4N3O3S/c1-16-15-28(21-6-5-17(23)13-20(21)22(24,25)26)7-8-29(16)33(30,31)19-4-2-3-18(14-19)27-9-11-32-12-10-27/h2-6,13-14,16H,7-12,15H2,1H3/t16-/m1/s1.
What are the key properties of 4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]morpholine?
4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]morpholine has a molecular weight of 487.52 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]morpholine is sourced from PubChem (CID 24906103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).