4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine

C22H22F4N4O2S — CID 90406205

IUPAC4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2CC(NCc3cccc(C(F)(F)F)c3)C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H22F4N4O2S/c1-29-13-21(28-14-29)33(31,32)30-11-19(16-5-7-18(23)8-6-16)20(12-30)27-10-15-3-2-4-17(9-15)22(24,25)26/h2-9,13-14,19-20,27H,10-12H2,1H3
InChIKeyZFJLTDMHIZNAOW-UHFFFAOYSA-N
MW482.50 g/mol
LogP3.52
Rot. Bonds6

About 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine

4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine (PubChem CID 90406205) has the molecular formula C22H22F4N4O2S and a molecular weight of 482.50 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
PubChem CID90406205
Molecular FormulaC22H22F4N4O2S
Molecular Weight482.50 g/mol
Exact Mass482.14
IUPAC Name4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2CC(NCc3cccc(C(F)(F)F)c3)C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H22F4N4O2S/c1-29-13-21(28-14-29)33(31,32)30-11-19(16-5-7-18(23)8-6-16)20(12-30)27-10-15-3-2-4-17(9-15)22(24,25)26/h2-9,13-14,19-20,27H,10-12H2,1H3
InChIKeyZFJLTDMHIZNAOW-UHFFFAOYSA-N
XLogP3.52
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The IUPAC name of 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine (CID 90406205) is 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The canonical SMILES for 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2CC(NCc3cccc(C(F)(F)F)c3)C(c3ccc(F)cc3)C2)c1.
What is the InChIKey of 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The InChIKey is ZFJLTDMHIZNAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O2S/c1-29-13-21(28-14-29)33(31,32)30-11-19(16-5-7-18(23)8-6-16)20(12-30)27-10-15-3-2-4-17(9-15)22(24,25)26/h2-9,13-14,19-20,27H,10-12H2,1H3.
What are the key properties of 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine has a molecular weight of 482.50 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 90406205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).