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

C23H25F3N4O2S — CID 90405365

IUPAC3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2CC(c3ccccc3)C(C)(NCc3ccc(C(F)(F)F)cc3)C2)c1
InChIInChI=1S/C23H25F3N4O2S/c1-22(28-12-17-8-10-19(11-9-17)23(24,25)26)15-30(13-20(22)18-6-4-3-5-7-18)33(31,32)21-14-29(2)16-27-21/h3-11,14,16,20,28H,12-13,15H2,1-2H3
InChIKeyMBYWDQBAXHPSNY-UHFFFAOYSA-N
MW478.54 g/mol
LogP3.78
Rot. Bonds6

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

3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine (PubChem CID 90405365) has the molecular formula C23H25F3N4O2S and a molecular weight of 478.54 g/mol. Its IUPAC name is 3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
PubChem CID90405365
Molecular FormulaC23H25F3N4O2S
Molecular Weight478.54 g/mol
Exact Mass478.17
IUPAC Name3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2CC(c3ccccc3)C(C)(NCc3ccc(C(F)(F)F)cc3)C2)c1
InChIInChI=1S/C23H25F3N4O2S/c1-22(28-12-17-8-10-19(11-9-17)23(24,25)26)15-30(13-20(22)18-6-4-3-5-7-18)33(31,32)21-14-29(2)16-27-21/h3-11,14,16,20,28H,12-13,15H2,1-2H3
InChIKeyMBYWDQBAXHPSNY-UHFFFAOYSA-N
XLogP3.78
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The IUPAC name of 3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine (CID 90405365) is 3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for 3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The canonical SMILES for 3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2CC(c3ccccc3)C(C)(NCc3ccc(C(F)(F)F)cc3)C2)c1.
What is the InChIKey of 3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
The InChIKey is MBYWDQBAXHPSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2S/c1-22(28-12-17-8-10-19(11-9-17)23(24,25)26)15-30(13-20(22)18-6-4-3-5-7-18)33(31,32)21-14-29(2)16-27-21/h3-11,14,16,20,28H,12-13,15H2,1-2H3.
What are the key properties of 3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine?
3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine has a molecular weight of 478.54 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 90405365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).