(4-propan-2-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone

C23H23F3N4O4S — CID 118273845

IUPAC(4-propan-2-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
SMILESCC(C)S(=O)(=O)N1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1
InChIInChI=1S/C23H23F3N4O4S/c1-15(2)35(32,33)30-11-9-29(10-12-30)22(31)20-6-3-16-13-18(5-7-19(16)28-20)34-21-8-4-17(14-27-21)23(24,25)26/h3-8,13-15H,9-12H2,1-2H3
InChIKeyGFVNNUACWLPMDE-UHFFFAOYSA-N
MW508.52 g/mol
LogP3.94
Rot. Bonds5

About (4-propan-2-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone

(4-propan-2-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (PubChem CID 118273845) has the molecular formula C23H23F3N4O4S and a molecular weight of 508.52 g/mol. Its IUPAC name is (4-propan-2-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.

Molecular Properties

Compound Name(4-propan-2-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
PubChem CID118273845
Molecular FormulaC23H23F3N4O4S
Molecular Weight508.52 g/mol
Exact Mass508.14
IUPAC Name(4-propan-2-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
SMILESCC(C)S(=O)(=O)N1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1
InChIInChI=1S/C23H23F3N4O4S/c1-15(2)35(32,33)30-11-9-29(10-12-30)22(31)20-6-3-16-13-18(5-7-19(16)28-20)34-21-8-4-17(14-27-21)23(24,25)26/h3-8,13-15H,9-12H2,1-2H3
InChIKeyGFVNNUACWLPMDE-UHFFFAOYSA-N
XLogP3.94
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The IUPAC name of (4-propan-2-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (CID 118273845) is (4-propan-2-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.
What is the SMILES notation for (4-propan-2-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The canonical SMILES for (4-propan-2-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is CC(C)S(=O)(=O)N1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1.
What is the InChIKey of (4-propan-2-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The InChIKey is GFVNNUACWLPMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4S/c1-15(2)35(32,33)30-11-9-29(10-12-30)22(31)20-6-3-16-13-18(5-7-19(16)28-20)34-21-8-4-17(14-27-21)23(24,25)26/h3-8,13-15H,9-12H2,1-2H3.
What are the key properties of (4-propan-2-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
(4-propan-2-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone has a molecular weight of 508.52 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is sourced from PubChem (CID 118273845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).