4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidine-3-carboxamide

C21H21FN4O3S — CID 90404252

IUPAC4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidine-3-carboxamide
SMILESCn1cnc(S(=O)(=O)N2CC(C(=O)Nc3ccccc3)C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H21FN4O3S/c1-25-13-20(23-14-25)30(28,29)26-11-18(15-7-9-16(22)10-8-15)19(12-26)21(27)24-17-5-3-2-4-6-17/h2-10,13-14,18-19H,11-12H2,1H3,(H,24,27)
InChIKeyAQEZDPKBNFDNLJ-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.60
Rot. Bonds5

About 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidine-3-carboxamide

4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidine-3-carboxamide (PubChem CID 90404252) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidine-3-carboxamide
PubChem CID90404252
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidine-3-carboxamide
SMILESCn1cnc(S(=O)(=O)N2CC(C(=O)Nc3ccccc3)C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H21FN4O3S/c1-25-13-20(23-14-25)30(28,29)26-11-18(15-7-9-16(22)10-8-15)19(12-26)21(27)24-17-5-3-2-4-6-17/h2-10,13-14,18-19H,11-12H2,1H3,(H,24,27)
InChIKeyAQEZDPKBNFDNLJ-UHFFFAOYSA-N
XLogP2.60
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.60
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 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidine-3-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidine-3-carboxamide (CID 90404252) is 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidine-3-carboxamide is Cn1cnc(S(=O)(=O)N2CC(C(=O)Nc3ccccc3)C(c3ccc(F)cc3)C2)c1.
What is the InChIKey of 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidine-3-carboxamide?
The InChIKey is AQEZDPKBNFDNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-25-13-20(23-14-25)30(28,29)26-11-18(15-7-9-16(22)10-8-15)19(12-26)21(27)24-17-5-3-2-4-6-17/h2-10,13-14,18-19H,11-12H2,1H3,(H,24,27).
What are the key properties of 4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidine-3-carboxamide?
4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidine-3-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 2.60, 5 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-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 90404252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).