3-methoxy-4-[3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]phenyl]pyridine

C23H21F3N2O3S — CID 145433868

IUPAC3-methoxy-4-[3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]phenyl]pyridine
SMILESCOc1cnccc1-c1cccc(C2CCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H21F3N2O3S/c1-31-22-15-27-11-10-20(22)16-5-2-6-17(13-16)21-9-4-12-28(21)32(29,30)19-8-3-7-18(14-19)23(24,25)26/h2-3,5-8,10-11,13-15,21H,4,9,12H2,1H3
InChIKeyDNPPMHFFZOCKIF-UHFFFAOYSA-N
MW462.49 g/mol
LogP5.30
Rot. Bonds5

About 3-methoxy-4-[3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]phenyl]pyridine

3-methoxy-4-[3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]phenyl]pyridine (PubChem CID 145433868) has the molecular formula C23H21F3N2O3S and a molecular weight of 462.49 g/mol. Its IUPAC name is 3-methoxy-4-[3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]phenyl]pyridine.

Molecular Properties

Compound Name3-methoxy-4-[3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]phenyl]pyridine
PubChem CID145433868
Molecular FormulaC23H21F3N2O3S
Molecular Weight462.49 g/mol
Exact Mass462.12
IUPAC Name3-methoxy-4-[3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]phenyl]pyridine
SMILESCOc1cnccc1-c1cccc(C2CCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H21F3N2O3S/c1-31-22-15-27-11-10-20(22)16-5-2-6-17(13-16)21-9-4-12-28(21)32(29,30)19-8-3-7-18(14-19)23(24,25)26/h2-3,5-8,10-11,13-15,21H,4,9,12H2,1H3
InChIKeyDNPPMHFFZOCKIF-UHFFFAOYSA-N
XLogP5.30
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.49
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine
CID 46823397
1-(3-fluorophenyl)sulfonyl-2-(3-methoxyphenyl)pyrrolidine
CID 51320506
3-[1-(3-bromo-4-methoxyphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 24525744
3-methyl-4-[3-[1-(2-methylphenyl)sulfonylpiperidin-2-yl]phenyl]pyridine
CID 157370024
3-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]sulfonylbenzenesulfonamide
CID 25472243
1-(3-chlorophenyl)sulfonyl-2-(3,4-dimethoxyphenyl)pyrrolidine
CID 18146774
3-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-amine
CID 107070709
4-[1-(3-bromophenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 60727492
(2R,3R)-2-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 122105471
4-[1-(4-methoxy-3-nitrophenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 47021589
4-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-1H-pyrazole
CID 60960045
methyl 3-[2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 46514637

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]phenyl]pyridine?
The IUPAC name of 3-methoxy-4-[3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]phenyl]pyridine (CID 145433868) is 3-methoxy-4-[3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]phenyl]pyridine.
What is the SMILES notation for 3-methoxy-4-[3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]phenyl]pyridine?
The canonical SMILES for 3-methoxy-4-[3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]phenyl]pyridine is COc1cnccc1-c1cccc(C2CCCN2S(=O)(=O)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-methoxy-4-[3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]phenyl]pyridine?
The InChIKey is DNPPMHFFZOCKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3S/c1-31-22-15-27-11-10-20(22)16-5-2-6-17(13-16)21-9-4-12-28(21)32(29,30)19-8-3-7-18(14-19)23(24,25)26/h2-3,5-8,10-11,13-15,21H,4,9,12H2,1H3.
What are the key properties of 3-methoxy-4-[3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]phenyl]pyridine?
3-methoxy-4-[3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]phenyl]pyridine has a molecular weight of 462.49 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]phenyl]pyridine is sourced from PubChem (CID 145433868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).