6-(trifluoromethyl)-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one

C26H24F6N2O4S — CID 59447415

IUPAC6-(trifluoromethyl)-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one
SMILESCC(C)(C1CCN(C(=O)c2cc(=O)c3cc(C(F)(F)F)ccc3[nH]2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H24F6N2O4S/c1-24(2,39(37,38)18-5-3-4-16(12-18)25(27,28)29)15-8-10-34(11-9-15)23(36)21-14-22(35)19-13-17(26(30,31)32)6-7-20(19)33-21/h3-7,12-15H,8-11H2,1-2H3,(H,33,35)
InChIKeyMIQMJTMYVRHLGB-UHFFFAOYSA-N
MW574.54 g/mol
LogP5.67
Rot. Bonds4

About 6-(trifluoromethyl)-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one

6-(trifluoromethyl)-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one (PubChem CID 59447415) has the molecular formula C26H24F6N2O4S and a molecular weight of 574.54 g/mol. Its IUPAC name is 6-(trifluoromethyl)-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-(trifluoromethyl)-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one
PubChem CID59447415
Molecular FormulaC26H24F6N2O4S
Molecular Weight574.54 g/mol
Exact Mass574.14
IUPAC Name6-(trifluoromethyl)-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one
SMILESCC(C)(C1CCN(C(=O)c2cc(=O)c3cc(C(F)(F)F)ccc3[nH]2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H24F6N2O4S/c1-24(2,39(37,38)18-5-3-4-16(12-18)25(27,28)29)15-8-10-34(11-9-15)23(36)21-14-22(35)19-13-17(26(30,31)32)6-7-20(19)33-21/h3-7,12-15H,8-11H2,1-2H3,(H,33,35)
InChIKeyMIQMJTMYVRHLGB-UHFFFAOYSA-N
XLogP5.67
TPSA87.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.54
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 25255293
6-chloro-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one
CID 59447156
2-amino-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 68569535
1,3-oxazol-2-yl-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25256194
[2-methyl-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-2-yl]azanium chloride
CID 87469723
7-chloro-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one
CID 59447250
[2,4-bis(cyclopropylsulfonyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25255592
[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)-3-pyridinyl]methanone
CID 59447385
(5-fluoro-2-methylsulfonylphenyl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447115
3-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-1-one
CID 143785705
[4-cyclopropyloxy-2,6-bis(methylsulfanyl)phenyl]-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447433
(2,4-dimethyl-1,3-thiazol-5-yl)-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25256403

Frequently Asked Questions

What is the IUPAC name of 6-(trifluoromethyl)-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one?
The IUPAC name of 6-(trifluoromethyl)-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one (CID 59447415) is 6-(trifluoromethyl)-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-(trifluoromethyl)-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one?
The canonical SMILES for 6-(trifluoromethyl)-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one is CC(C)(C1CCN(C(=O)c2cc(=O)c3cc(C(F)(F)F)ccc3[nH]2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-(trifluoromethyl)-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one?
The InChIKey is MIQMJTMYVRHLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F6N2O4S/c1-24(2,39(37,38)18-5-3-4-16(12-18)25(27,28)29)15-8-10-34(11-9-15)23(36)21-14-22(35)19-13-17(26(30,31)32)6-7-20(19)33-21/h3-7,12-15H,8-11H2,1-2H3,(H,33,35).
What are the key properties of 6-(trifluoromethyl)-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one?
6-(trifluoromethyl)-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one has a molecular weight of 574.54 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trifluoromethyl)-2-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one is sourced from PubChem (CID 59447415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).