1-(5-chloro-2-pyridinyl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone

C21H21ClF3NO3S — CID 162094000

IUPAC1-(5-chloro-2-pyridinyl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone
SMILESCC(C)(C1CC(CC(=O)c2ccc(Cl)cn2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21ClF3NO3S/c1-20(2,30(28,29)17-5-3-4-14(11-17)21(23,24)25)15-8-13(9-15)10-19(27)18-7-6-16(22)12-26-18/h3-7,11-13,15H,8-10H2,1-2H3
InChIKeyZDZOAWBBLVGFCO-UHFFFAOYSA-N
MW459.92 g/mol
LogP5.61
Rot. Bonds6

About 1-(5-chloro-2-pyridinyl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone

1-(5-chloro-2-pyridinyl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone (PubChem CID 162094000) has the molecular formula C21H21ClF3NO3S and a molecular weight of 459.92 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone
PubChem CID162094000
Molecular FormulaC21H21ClF3NO3S
Molecular Weight459.92 g/mol
Exact Mass459.09
IUPAC Name1-(5-chloro-2-pyridinyl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone
SMILESCC(C)(C1CC(CC(=O)c2ccc(Cl)cn2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21ClF3NO3S/c1-20(2,30(28,29)17-5-3-4-14(11-17)21(23,24)25)15-8-13(9-15)10-19(27)18-7-6-16(22)12-26-18/h3-7,11-13,15H,8-10H2,1-2H3
InChIKeyZDZOAWBBLVGFCO-UHFFFAOYSA-N
XLogP5.61
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.92
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-tert-butyl-1-(oxan-4-yl)pyrazol-3-yl]-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone
CID 159610622
1-(3-tert-butyl-1-propan-2-ylpyrazol-5-yl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone
CID 162016540
4-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]butan-1-one
CID 123951342
[(1R)-1-(4-chlorophenyl)-3-oxo-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propyl]azanium
CID 59447245
4-[3-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]butan-1-one
CID 123467635
(3R)-3-amino-3-(4-chlorophenyl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]propan-1-one
CID 59447246
3-methylsulfonyl-5-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]pyridine-2-carboxamide
CID 88932654
6-chloro-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one
CID 59447156
7-chloro-3-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one
CID 59447250
2-chloro-4-(trifluoromethyl)-N-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]benzenesulfonamide
CID 88949355
1,3-oxazol-2-yl-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 25256194
3-methyl-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-1-one
CID 143785705

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone (CID 162094000) is 1-(5-chloro-2-pyridinyl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone is CC(C)(C1CC(CC(=O)c2ccc(Cl)cn2)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone?
The InChIKey is ZDZOAWBBLVGFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO3S/c1-20(2,30(28,29)17-5-3-4-14(11-17)21(23,24)25)15-8-13(9-15)10-19(27)18-7-6-16(22)12-26-18/h3-7,11-13,15H,8-10H2,1-2H3.
What are the key properties of 1-(5-chloro-2-pyridinyl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone?
1-(5-chloro-2-pyridinyl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone has a molecular weight of 459.92 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-2-[3-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]ethanone is sourced from PubChem (CID 162094000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).