(3R,4S)-N-[2-(4-fluorophenoxy)ethyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

C22H24F2N4O3S — CID 90405830

IUPAC(3R,4S)-N-[2-(4-fluorophenoxy)ethyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCCOc3ccc(F)cc3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H24F2N4O3S/c1-27-14-22(26-15-27)32(29,30)28-12-20(16-2-4-17(23)5-3-16)21(13-28)25-10-11-31-19-8-6-18(24)7-9-19/h2-9,14-15,20-21,25H,10-13H2,1H3/t20-,21+/m1/s1
InChIKeyHCBYIQOSTPGGOL-RTWAWAEBSA-N
MW462.52 g/mol
LogP2.52
Rot. Bonds8

About (3R,4S)-N-[2-(4-fluorophenoxy)ethyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

(3R,4S)-N-[2-(4-fluorophenoxy)ethyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90405830) has the molecular formula C22H24F2N4O3S and a molecular weight of 462.52 g/mol. Its IUPAC name is (3R,4S)-N-[2-(4-fluorophenoxy)ethyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-[2-(4-fluorophenoxy)ethyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID90405830
Molecular FormulaC22H24F2N4O3S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name(3R,4S)-N-[2-(4-fluorophenoxy)ethyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](NCCOc3ccc(F)cc3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H24F2N4O3S/c1-27-14-22(26-15-27)32(29,30)28-12-20(16-2-4-17(23)5-3-16)21(13-28)25-10-11-31-19-8-6-18(24)7-9-19/h2-9,14-15,20-21,25H,10-13H2,1H3/t20-,21+/m1/s1
InChIKeyHCBYIQOSTPGGOL-RTWAWAEBSA-N
XLogP2.52
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-((3-(3-benzyl-1-(2,2-difluoroethyl)azetidin-3-yl)phenoxy)methyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 56835968
N-[2-[[(7S,8R)-7-amino-8-[[3-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 145956985
US9656955, Example 329
CID 86296293
US9656955, Example 651
CID 90405436
N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline
CID 90405929
4-[(3S,4R)-3-(4-fluorophenyl)-4-[[3-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]sulfonyl-1-methylimidazole
CID 90406660
N-[2-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 124005730
N-(2-(3-(3-benzylazetidin-3-yl)phenoxy)ethyl)-1-methyl-1H-imidazole-4-sulfonamide
CID 56835964
1-Methyl-1H-imidazole-4-sulfonic acid {2-[5-(3-benzyl-1-methyl-azetidin-3-yl)-2-fluoro-phenoxy]-ethyl}-amide
CID 56835965
N-[2-[5-(3-benzyl-1-methylazetidin-3-yl)-2-fluorophenoxy]ethyl]-N,1-dimethylimidazole-4-sulfonamide
CID 56835966
1-Methyl-1H-imidazole-4-sulfonic acid (2-{3-[3-benzyl-1-(2,2,2-trifluoro-ethyl)azetidin-3-yl]-phenoxy}-ethyl)-amide
CID 56835967
N-[2-[3-(3-benzyl-5-oxopyrrolidin-3-yl)phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
CID 56835969

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-(4-fluorophenoxy)ethyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-[2-(4-fluorophenoxy)ethyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90405830) is (3R,4S)-N-[2-(4-fluorophenoxy)ethyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-[2-(4-fluorophenoxy)ethyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-[2-(4-fluorophenoxy)ethyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](NCCOc3ccc(F)cc3)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3R,4S)-N-[2-(4-fluorophenoxy)ethyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is HCBYIQOSTPGGOL-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H24F2N4O3S/c1-27-14-22(26-15-27)32(29,30)28-12-20(16-2-4-17(23)5-3-16)21(13-28)25-10-11-31-19-8-6-18(24)7-9-19/h2-9,14-15,20-21,25H,10-13H2,1H3/t20-,21+/m1/s1.
What are the key properties of (3R,4S)-N-[2-(4-fluorophenoxy)ethyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
(3R,4S)-N-[2-(4-fluorophenoxy)ethyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 462.52 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[2-(4-fluorophenoxy)ethyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90405830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).