N,4-bis(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide

C21H20F2N4O3S — CID 90406137

IUPACN,4-bis(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
SMILESCn1cnc(S(=O)(=O)N2CC(C(=O)Nc3ccc(F)cc3)C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H20F2N4O3S/c1-26-12-20(24-13-26)31(29,30)27-10-18(14-2-4-15(22)5-3-14)19(11-27)21(28)25-17-8-6-16(23)7-9-17/h2-9,12-13,18-19H,10-11H2,1H3,(H,25,28)
InChIKeyXQTZZYJNSPVJSG-UHFFFAOYSA-N
MW446.48 g/mol
LogP2.74
Rot. Bonds5

About N,4-bis(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide

N,4-bis(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide (PubChem CID 90406137) has the molecular formula C21H20F2N4O3S and a molecular weight of 446.48 g/mol. Its IUPAC name is N,4-bis(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN,4-bis(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
PubChem CID90406137
Molecular FormulaC21H20F2N4O3S
Molecular Weight446.48 g/mol
Exact Mass446.12
IUPAC NameN,4-bis(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
SMILESCn1cnc(S(=O)(=O)N2CC(C(=O)Nc3ccc(F)cc3)C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H20F2N4O3S/c1-26-12-20(24-13-26)31(29,30)27-10-18(14-2-4-15(22)5-3-14)19(11-27)21(28)25-17-8-6-16(23)7-9-17/h2-9,12-13,18-19H,10-11H2,1H3,(H,25,28)
InChIKeyXQTZZYJNSPVJSG-UHFFFAOYSA-N
XLogP2.74
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US9656955, Example 652
CID 86295441
(2S,3S)-2-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-5-oxo-1-(4-sulfamoylphenyl)pyrrolidine-3-carboxamide
CID 155529373
US9656955, Example 327
CID 86296289
3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
CID 86296489
4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90404317
1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-4-phenylpyrrolidin-3-amine
CID 90404564
N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404585
1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90404846
1-(1-methylimidazol-4-yl)sulfonyl-N,4-diphenylpyrrolidin-3-amine
CID 90404972
N-(3-chlorophenyl)-4-(2-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405229
N-(3-chlorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405719
4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90407388

Frequently Asked Questions

What is the IUPAC name of N,4-bis(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
The IUPAC name of N,4-bis(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide (CID 90406137) is N,4-bis(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for N,4-bis(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for N,4-bis(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide is Cn1cnc(S(=O)(=O)N2CC(C(=O)Nc3ccc(F)cc3)C(c3ccc(F)cc3)C2)c1.
What is the InChIKey of N,4-bis(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
The InChIKey is XQTZZYJNSPVJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3S/c1-26-12-20(24-13-26)31(29,30)27-10-18(14-2-4-15(22)5-3-14)19(11-27)21(28)25-17-8-6-16(23)7-9-17/h2-9,12-13,18-19H,10-11H2,1H3,(H,25,28).
What are the key properties of N,4-bis(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
N,4-bis(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide has a molecular weight of 446.48 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-bis(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 90406137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).