(3,4-difluorophenyl)-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone

C21H18F3N3O3S — CID 90406543

IUPAC(3,4-difluorophenyl)-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](C(=O)c3ccc(F)c(F)c3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H18F3N3O3S/c1-26-11-20(25-12-26)31(29,30)27-9-16(13-2-5-15(22)6-3-13)17(10-27)21(28)14-4-7-18(23)19(24)8-14/h2-8,11-12,16-17H,9-10H2,1H3/t16-,17+/m0/s1
InChIKeyARJSJQQPFZGCAI-DLBZAZTESA-N
MW449.45 g/mol
LogP3.12
Rot. Bonds5

About (3,4-difluorophenyl)-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone

(3,4-difluorophenyl)-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone (PubChem CID 90406543) has the molecular formula C21H18F3N3O3S and a molecular weight of 449.45 g/mol. Its IUPAC name is (3,4-difluorophenyl)-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(3,4-difluorophenyl)-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
PubChem CID90406543
Molecular FormulaC21H18F3N3O3S
Molecular Weight449.45 g/mol
Exact Mass449.10
IUPAC Name(3,4-difluorophenyl)-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](C(=O)c3ccc(F)c(F)c3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H18F3N3O3S/c1-26-11-20(25-12-26)31(29,30)27-9-16(13-2-5-15(22)6-3-13)17(10-27)21(28)14-4-7-18(23)19(24)8-14/h2-8,11-12,16-17H,9-10H2,1H3/t16-,17+/m0/s1
InChIKeyARJSJQQPFZGCAI-DLBZAZTESA-N
XLogP3.12
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chloro-3-fluorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
CID 90408663
(3-chlorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
CID 129110397
(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 90405464
N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
CID 90405566
4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
CID 90406071
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)sulfonylpyrrolidin-3-yl]methanol
CID 90405657
4-(4-fluorophenyl)-N-(6-methylheptyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
CID 90406929
(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 90406103
methyl 2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate
CID 90405783
methyl 2-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate
CID 90405786
tert-butyl N-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]carbamate
CID 140653745

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone?
The IUPAC name of (3,4-difluorophenyl)-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone (CID 90406543) is (3,4-difluorophenyl)-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone.
What is the SMILES notation for (3,4-difluorophenyl)-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone?
The canonical SMILES for (3,4-difluorophenyl)-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone is Cn1cnc(S(=O)(=O)N2C[C@@H](C(=O)c3ccc(F)c(F)c3)[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3,4-difluorophenyl)-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone?
The InChIKey is ARJSJQQPFZGCAI-DLBZAZTESA-N. The full InChI is InChI=1S/C21H18F3N3O3S/c1-26-11-20(25-12-26)31(29,30)27-9-16(13-2-5-15(22)6-3-13)17(10-27)21(28)14-4-7-18(23)19(24)8-14/h2-8,11-12,16-17H,9-10H2,1H3/t16-,17+/m0/s1.
What are the key properties of (3,4-difluorophenyl)-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone?
(3,4-difluorophenyl)-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone has a molecular weight of 449.45 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 90406543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).