4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine

C21H20F4N4O2S — CID 90405876

IUPAC4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2CC(Nc3ccc(C(F)(F)F)cc3)C(c3cccc(F)c3)C2)c1
InChIInChI=1S/C21H20F4N4O2S/c1-28-12-20(26-13-28)32(30,31)29-10-18(14-3-2-4-16(22)9-14)19(11-29)27-17-7-5-15(6-8-17)21(23,24)25/h2-9,12-13,18-19,27H,10-11H2,1H3
InChIKeyXRQZIKXJRUREPY-UHFFFAOYSA-N
MW468.48 g/mol
LogP3.85
Rot. Bonds5

About 4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine

4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine (PubChem CID 90405876) has the molecular formula C21H20F4N4O2S and a molecular weight of 468.48 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
PubChem CID90405876
Molecular FormulaC21H20F4N4O2S
Molecular Weight468.48 g/mol
Exact Mass468.12
IUPAC Name4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2CC(Nc3ccc(C(F)(F)F)cc3)C(c3cccc(F)c3)C2)c1
InChIInChI=1S/C21H20F4N4O2S/c1-28-12-20(26-13-28)32(30,31)29-10-18(14-3-2-4-16(22)9-14)19(11-29)27-17-7-5-15(6-8-17)21(23,24)25/h2-9,12-13,18-19,27H,10-11H2,1H3
InChIKeyXRQZIKXJRUREPY-UHFFFAOYSA-N
XLogP3.85
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidin-3-amine
CID 90404613
N-(3-chloro-4-fluorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404157
(3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90404978
(3R,4S)-N-[3,4-bis(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90407512
N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridin-3-amine
CID 90406985
(3S,4R)-4-(4-fluorophenyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405469
N-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine
CID 90404732
(3R,4S)-4-(4-fluorophenyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 86298284
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406369
N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 90404992
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405703
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 90406968

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The IUPAC name of 4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine (CID 90405876) is 4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for 4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for 4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2CC(Nc3ccc(C(F)(F)F)cc3)C(c3cccc(F)c3)C2)c1.
What is the InChIKey of 4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The InChIKey is XRQZIKXJRUREPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N4O2S/c1-28-12-20(26-13-28)32(30,31)29-10-18(14-3-2-4-16(22)9-14)19(11-29)27-17-7-5-15(6-8-17)21(23,24)25/h2-9,12-13,18-19,27H,10-11H2,1H3.
What are the key properties of 4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine has a molecular weight of 468.48 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 90405876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).