3-methyl-4-[3-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]pyridine

C22H20F3NO2S — CID 159092652

IUPAC3-methyl-4-[3-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]pyridine
SMILESCc1cnccc1-c1cccc(CCCS(=O)(=O)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C22H20F3NO2S/c1-16-15-26-12-11-19(16)18-8-4-6-17(14-18)7-5-13-29(27,28)21-10-3-2-9-20(21)22(23,24)25/h2-4,6,8-12,14-15H,5,7,13H2,1H3
InChIKeyKCGMKTRFMMBCIR-UHFFFAOYSA-N
MW419.47 g/mol
LogP5.48
Rot. Bonds6

About 3-methyl-4-[3-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]pyridine

3-methyl-4-[3-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]pyridine (PubChem CID 159092652) has the molecular formula C22H20F3NO2S and a molecular weight of 419.47 g/mol. Its IUPAC name is 3-methyl-4-[3-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]pyridine.

Molecular Properties

Compound Name3-methyl-4-[3-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]pyridine
PubChem CID159092652
Molecular FormulaC22H20F3NO2S
Molecular Weight419.47 g/mol
Exact Mass419.12
IUPAC Name3-methyl-4-[3-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]pyridine
SMILESCc1cnccc1-c1cccc(CCCS(=O)(=O)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C22H20F3NO2S/c1-16-15-26-12-11-19(16)18-8-4-6-17(14-18)7-5-13-29(27,28)21-10-3-2-9-20(21)22(23,24)25/h2-4,6,8-12,14-15H,5,7,13H2,1H3
InChIKeyKCGMKTRFMMBCIR-UHFFFAOYSA-N
XLogP5.48
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(3-bromophenyl)propylsulfonyl]-2-(trifluoromethyl)benzene
CID 159116959
N-(2-aminoethyl)-4-[1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl-[2-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 155144064
N-[5-(2-ethylsulfonyl-2-propan-2-ylhydrazinyl)-5-oxopentyl]-N-[(1S)-1-[3-(3-methyl-4-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzenesulfonamide
CID 155144185
1-butylsulfonyl-2-(trifluoromethyl)benzene
CID 137474022
3-[2-(trifluoromethyl)phenyl]sulfonylpropan-1-amine
CID 69095866
N-[2-[3-(3-hydroxy-4-pyridinyl)phenyl]propan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 145433764
4-[3-[2-(trifluoromethyl)phenyl]phenyl]butan-2-one
CID 82540770
N-[2-[3-(2-methyl-3-pyridinyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
CID 118121365
2-methyl-3-(3-phenylpropylsulfonyl)aniline
CID 81190311
N,N-dimethyl-3-[3-(2-methylphenyl)phenyl]propan-1-amine
CID 170865946
ethyl 3-[2-(trifluoromethyl)phenyl]sulfonylpropanoate
CID 106584509
N-(2-aminoethyl)-N-(2-phenylethyl)-4-(trifluoromethyl)pyridine-3-sulfonamide
CID 120895656

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]pyridine?
The IUPAC name of 3-methyl-4-[3-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]pyridine (CID 159092652) is 3-methyl-4-[3-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]pyridine.
What is the SMILES notation for 3-methyl-4-[3-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]pyridine?
The canonical SMILES for 3-methyl-4-[3-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]pyridine is Cc1cnccc1-c1cccc(CCCS(=O)(=O)c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 3-methyl-4-[3-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]pyridine?
The InChIKey is KCGMKTRFMMBCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO2S/c1-16-15-26-12-11-19(16)18-8-4-6-17(14-18)7-5-13-29(27,28)21-10-3-2-9-20(21)22(23,24)25/h2-4,6,8-12,14-15H,5,7,13H2,1H3.
What are the key properties of 3-methyl-4-[3-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]pyridine?
3-methyl-4-[3-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]pyridine has a molecular weight of 419.47 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-[3-[2-(trifluoromethyl)phenyl]sulfonylpropyl]phenyl]pyridine is sourced from PubChem (CID 159092652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).