(8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

C22H20F3N3O3S — CID 67324176

IUPAC(8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc2cccnc12
InChIInChI=1S/C22H20F3N3O3S/c1-15-19(9-4-16-3-2-10-26-20(15)16)21(29)27-11-13-28(14-12-27)32(30,31)18-7-5-17(6-8-18)22(23,24)25/h2-10H,11-14H2,1H3
InChIKeyUGXUHTHTVNQFET-UHFFFAOYSA-N
MW463.48 g/mol
LogP3.71
Rot. Bonds3

About (8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone

(8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 67324176) has the molecular formula C22H20F3N3O3S and a molecular weight of 463.48 g/mol. Its IUPAC name is (8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID67324176
Molecular FormulaC22H20F3N3O3S
Molecular Weight463.48 g/mol
Exact Mass463.12
IUPAC Name(8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc2cccnc12
InChIInChI=1S/C22H20F3N3O3S/c1-15-19(9-4-16-3-2-10-26-20(15)16)21(29)27-11-13-28(14-12-27)32(30,31)18-7-5-17(6-8-18)22(23,24)25/h2-10H,11-14H2,1H3
InChIKeyUGXUHTHTVNQFET-UHFFFAOYSA-N
XLogP3.71
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 67324176) is (8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)ccc2cccnc12.
What is the InChIKey of (8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is UGXUHTHTVNQFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3S/c1-15-19(9-4-16-3-2-10-26-20(15)16)21(29)27-11-13-28(14-12-27)32(30,31)18-7-5-17(6-8-18)22(23,24)25/h2-10H,11-14H2,1H3.
What are the key properties of (8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
(8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 463.48 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methylquinolin-7-yl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 67324176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).