4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide

C22H19F5N4O3S — CID 90406071

IUPAC4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
SMILESCn1cnc(S(=O)(=O)N2CC(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H19F5N4O3S/c1-30-11-20(28-12-30)35(33,34)31-9-16(13-2-4-14(23)5-3-13)17(10-31)21(32)29-15-6-7-19(24)18(8-15)22(25,26)27/h2-8,11-12,16-17H,9-10H2,1H3,(H,29,32)
InChIKeyQHUXKMJAVGPTME-UHFFFAOYSA-N
MW514.48 g/mol
LogP3.76
Rot. Bonds5

About 4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide

4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide (PubChem CID 90406071) has the molecular formula C22H19F5N4O3S and a molecular weight of 514.48 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
PubChem CID90406071
Molecular FormulaC22H19F5N4O3S
Molecular Weight514.48 g/mol
Exact Mass514.11
IUPAC Name4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
SMILESCn1cnc(S(=O)(=O)N2CC(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H19F5N4O3S/c1-30-11-20(28-12-30)35(33,34)31-9-16(13-2-4-14(23)5-3-13)17(10-31)21(32)29-15-6-7-19(24)18(8-15)22(25,26)27/h2-8,11-12,16-17H,9-10H2,1H3,(H,29,32)
InChIKeyQHUXKMJAVGPTME-UHFFFAOYSA-N
XLogP3.76
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidine-3-carboxamide
CID 90404252
(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 90406103
N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
CID 90405566
(3,4-difluorophenyl)-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
CID 90406543
4-[3-(4-fluorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole
CID 90407117
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406369
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405703
(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 90405464
(3-chlorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
CID 129110397
4-(4-fluorophenyl)-N-(6-methylheptyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
CID 90406929
(3S,4R)-4-(4-fluorophenyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405469
(4-chloro-3-fluorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
CID 90408663

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide (CID 90406071) is 4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide is Cn1cnc(S(=O)(=O)N2CC(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)C(c3ccc(F)cc3)C2)c1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
The InChIKey is QHUXKMJAVGPTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F5N4O3S/c1-30-11-20(28-12-30)35(33,34)31-9-16(13-2-4-14(23)5-3-13)17(10-31)21(32)29-15-6-7-19(24)18(8-15)22(25,26)27/h2-8,11-12,16-17H,9-10H2,1H3,(H,29,32).
What are the key properties of 4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide has a molecular weight of 514.48 g/mol, XLogP of 3.76, 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-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 90406071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).