1-[5-(2-fluorophenyl)-1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine

C25H20F4N2O3S — CID 167310301

IUPAC1-[5-(2-fluorophenyl)-1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(-c3cccc(OC(F)(F)F)c3)c2)c1
InChIInChI=1S/C25H20F4N2O3S/c1-30-15-17-12-24(22-10-2-3-11-23(22)26)31(16-17)35(32,33)21-9-5-7-19(14-21)18-6-4-8-20(13-18)34-25(27,28)29/h2-14,16,30H,15H2,1H3
InChIKeyXNSJMPDKCGENOX-UHFFFAOYSA-N
MW504.51 g/mol
LogP5.82
Rot. Bonds7

About 1-[5-(2-fluorophenyl)-1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine

1-[5-(2-fluorophenyl)-1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine (PubChem CID 167310301) has the molecular formula C25H20F4N2O3S and a molecular weight of 504.51 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)-1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)-1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
PubChem CID167310301
Molecular FormulaC25H20F4N2O3S
Molecular Weight504.51 g/mol
Exact Mass504.11
IUPAC Name1-[5-(2-fluorophenyl)-1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(-c3cccc(OC(F)(F)F)c3)c2)c1
InChIInChI=1S/C25H20F4N2O3S/c1-30-15-17-12-24(22-10-2-3-11-23(22)26)31(16-17)35(32,33)21-9-5-7-19(14-21)18-6-4-8-20(13-18)34-25(27,28)29/h2-14,16,30H,15H2,1H3
InChIKeyXNSJMPDKCGENOX-UHFFFAOYSA-N
XLogP5.82
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[3-(3-fluoro-5-methoxyphenyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine
CID 167310344
1-[5-(2-fluorophenyl)-1-[3-(5-fluoro-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 167310389
1-[5-(2-fluorophenyl)-1-[3-[5-(1,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 175421640
3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]-N-methylpropan-1-amine
CID 134166389
3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenol
CID 90168780
2-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]acetamide
CID 74762996
1-[1-[3-(3,4-dimethoxythiophen-2-yl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]-N-methylmethanamine;hydrochloride
CID 175421721
N-methyl-1-[5-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrol-3-yl]methanamine;hydrochloride
CID 66925129
N-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenyl]-N-methylmethanesulfonamide
CID 175590494
1-[5-(2-fluorophenyl)-1-(1-oxidopyridin-1-ium-3-yl)sulfonylpyrrol-3-yl]-N-methylmethanamine
CID 163197631
tert-butyl N-[3-[3-[2-(2-fluorophenyl)-4-(methylaminomethyl)pyrrol-1-yl]sulfonylphenoxy]propyl]carbamate
CID 167299028
1,1,1-trideuterio-N-[[5-(2-fluorophenyl)-1-(3-phenylmethoxyphenyl)sulfonylpyrrol-3-yl]methyl]methanamine
CID 171476002

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluorophenyl)-1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(2-fluorophenyl)-1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine (CID 167310301) is 1-[5-(2-fluorophenyl)-1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(2-fluorophenyl)-1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(2-fluorophenyl)-1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(-c3cccc(OC(F)(F)F)c3)c2)c1.
What is the InChIKey of 1-[5-(2-fluorophenyl)-1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine?
The InChIKey is XNSJMPDKCGENOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N2O3S/c1-30-15-17-12-24(22-10-2-3-11-23(22)26)31(16-17)35(32,33)21-9-5-7-19(14-21)18-6-4-8-20(13-18)34-25(27,28)29/h2-14,16,30H,15H2,1H3.
What are the key properties of 1-[5-(2-fluorophenyl)-1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine?
1-[5-(2-fluorophenyl)-1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine has a molecular weight of 504.51 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluorophenyl)-1-[3-[3-(trifluoromethoxy)phenyl]phenyl]sulfonylpyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 167310301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).