(3R,4S)-4-(4-fluorophenyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

C21H19F5N4O2S — CID 86298284

IUPAC(3R,4S)-4-(4-fluorophenyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(C(F)(F)F)ccc3F)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H19F5N4O2S/c1-29-11-20(27-12-29)33(31,32)30-9-16(13-2-5-15(22)6-3-13)19(10-30)28-18-8-14(21(24,25)26)4-7-17(18)23/h2-8,11-12,16,19,28H,9-10H2,1H3/t16-,19+/m1/s1
InChIKeyWGBVUTNTQVWTKP-APWZRJJASA-N
MW486.47 g/mol
LogP3.99
Rot. Bonds5

About (3R,4S)-4-(4-fluorophenyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

(3R,4S)-4-(4-fluorophenyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 86298284) has the molecular formula C21H19F5N4O2S and a molecular weight of 486.47 g/mol. Its IUPAC name is (3R,4S)-4-(4-fluorophenyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(4-fluorophenyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID86298284
Molecular FormulaC21H19F5N4O2S
Molecular Weight486.47 g/mol
Exact Mass486.11
IUPAC Name(3R,4S)-4-(4-fluorophenyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(C(F)(F)F)ccc3F)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H19F5N4O2S/c1-29-11-20(27-12-29)33(31,32)30-9-16(13-2-5-15(22)6-3-13)19(10-30)28-18-8-14(21(24,25)26)4-7-17(18)23/h2-8,11-12,16,19,28H,9-10H2,1H3/t16-,19+/m1/s1
InChIKeyWGBVUTNTQVWTKP-APWZRJJASA-N
XLogP3.99
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-4-(4-fluorophenyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405469
N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridin-3-amine
CID 90406985
4-(4-fluorophenyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404739
N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405242
N-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine
CID 90404732
4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 90406205
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
2-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)aniline
CID 90404723
4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90405876
N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 90404992
4-fluoro-3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
CID 86297668

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-fluorophenyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-4-(4-fluorophenyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 86298284) is (3R,4S)-4-(4-fluorophenyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-4-(4-fluorophenyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-4-(4-fluorophenyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3cc(C(F)(F)F)ccc3F)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3R,4S)-4-(4-fluorophenyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is WGBVUTNTQVWTKP-APWZRJJASA-N. The full InChI is InChI=1S/C21H19F5N4O2S/c1-29-11-20(27-12-29)33(31,32)30-9-16(13-2-5-15(22)6-3-13)19(10-30)28-18-8-14(21(24,25)26)4-7-17(18)23/h2-8,11-12,16,19,28H,9-10H2,1H3/t16-,19+/m1/s1.
What are the key properties of (3R,4S)-4-(4-fluorophenyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
(3R,4S)-4-(4-fluorophenyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 486.47 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-fluorophenyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 86298284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).