4,6-dimethoxy-2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinoline

C23H24F3N3O4S — CID 171347640

IUPAC4,6-dimethoxy-2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinoline
SMILESCOc1ccc2nc(CN3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc(OC)c2c1
InChIInChI=1S/C23H24F3N3O4S/c1-32-17-7-8-20-18(14-17)21(33-2)13-16(27-20)15-28-9-11-29(12-10-28)34(30,31)22-6-4-3-5-19(22)23(24,25)26/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyWKVACEUZEJWYHM-UHFFFAOYSA-N
MW495.52 g/mol
LogP3.78
Rot. Bonds6

About 4,6-dimethoxy-2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinoline

4,6-dimethoxy-2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinoline (PubChem CID 171347640) has the molecular formula C23H24F3N3O4S and a molecular weight of 495.52 g/mol. Its IUPAC name is 4,6-dimethoxy-2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinoline.

Molecular Properties

Compound Name4,6-dimethoxy-2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinoline
PubChem CID171347640
Molecular FormulaC23H24F3N3O4S
Molecular Weight495.52 g/mol
Exact Mass495.14
IUPAC Name4,6-dimethoxy-2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinoline
SMILESCOc1ccc2nc(CN3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc(OC)c2c1
InChIInChI=1S/C23H24F3N3O4S/c1-32-17-7-8-20-18(14-17)21(33-2)13-16(27-20)15-28-9-11-29(12-10-28)34(30,31)22-6-4-3-5-19(22)23(24,25)26/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyWKVACEUZEJWYHM-UHFFFAOYSA-N
XLogP3.78
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.52
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxy-2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinoline?
The IUPAC name of 4,6-dimethoxy-2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinoline (CID 171347640) is 4,6-dimethoxy-2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinoline.
What is the SMILES notation for 4,6-dimethoxy-2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinoline?
The canonical SMILES for 4,6-dimethoxy-2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinoline is COc1ccc2nc(CN3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)cc(OC)c2c1.
What is the InChIKey of 4,6-dimethoxy-2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinoline?
The InChIKey is WKVACEUZEJWYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O4S/c1-32-17-7-8-20-18(14-17)21(33-2)13-16(27-20)15-28-9-11-29(12-10-28)34(30,31)22-6-4-3-5-19(22)23(24,25)26/h3-8,13-14H,9-12,15H2,1-2H3.
What are the key properties of 4,6-dimethoxy-2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinoline?
4,6-dimethoxy-2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinoline has a molecular weight of 495.52 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxy-2-[[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]quinoline is sourced from PubChem (CID 171347640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).