4-(4-fluorophenyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

C21H19F5N4O2S — CID 90404739

IUPAC4-(4-fluorophenyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2CC(Nc3cccc(C(F)(F)F)c3F)C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H19F5N4O2S/c1-29-11-19(27-12-29)33(31,32)30-9-15(13-5-7-14(22)8-6-13)18(10-30)28-17-4-2-3-16(20(17)23)21(24,25)26/h2-8,11-12,15,18,28H,9-10H2,1H3
InChIKeyOGKJPPSSEVXZJC-UHFFFAOYSA-N
MW486.47 g/mol
LogP3.99
Rot. Bonds5

About 4-(4-fluorophenyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

4-(4-fluorophenyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90404739) has the molecular formula C21H19F5N4O2S and a molecular weight of 486.47 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID90404739
Molecular FormulaC21H19F5N4O2S
Molecular Weight486.47 g/mol
Exact Mass486.11
IUPAC Name4-(4-fluorophenyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2CC(Nc3cccc(C(F)(F)F)c3F)C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H19F5N4O2S/c1-29-11-19(27-12-29)33(31,32)30-9-15(13-5-7-14(22)8-6-13)18(10-30)28-17-4-2-3-16(20(17)23)21(24,25)26/h2-8,11-12,15,18,28H,9-10H2,1H3
InChIKeyOGKJPPSSEVXZJC-UHFFFAOYSA-N
XLogP3.99
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of 4-(4-fluorophenyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90404739) is 4-(4-fluorophenyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for 4-(4-fluorophenyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2CC(Nc3cccc(C(F)(F)F)c3F)C(c3ccc(F)cc3)C2)c1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is OGKJPPSSEVXZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N4O2S/c1-29-11-19(27-12-29)33(31,32)30-9-15(13-5-7-14(22)8-6-13)18(10-30)28-17-4-2-3-16(20(17)23)21(24,25)26/h2-8,11-12,15,18,28H,9-10H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
4-(4-fluorophenyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 486.47 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90404739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).