(3R,4S)-N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

C20H20ClFN4O2S — CID 90406899

IUPAC(3R,4S)-N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(F)c(Cl)c3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C20H20ClFN4O2S/c1-25-12-20(23-13-25)29(27,28)26-10-16(14-5-3-2-4-6-14)19(11-26)24-15-7-8-18(22)17(21)9-15/h2-9,12-13,16,19,24H,10-11H2,1H3/t16-,19+/m1/s1
InChIKeyOAGSQIPRTHVASO-APWZRJJASA-N
MW434.92 g/mol
LogP3.48
Rot. Bonds5

About (3R,4S)-N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

(3R,4S)-N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 90406899) has the molecular formula C20H20ClFN4O2S and a molecular weight of 434.92 g/mol. Its IUPAC name is (3R,4S)-N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID90406899
Molecular FormulaC20H20ClFN4O2S
Molecular Weight434.92 g/mol
Exact Mass434.10
IUPAC Name(3R,4S)-N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(F)c(Cl)c3)[C@@H](c3ccccc3)C2)c1
InChIInChI=1S/C20H20ClFN4O2S/c1-25-12-20(23-13-25)29(27,28)26-10-16(14-5-3-2-4-6-14)19(11-26)24-15-7-8-18(22)17(21)9-15/h2-9,12-13,16,19,24H,10-11H2,1H3/t16-,19+/m1/s1
InChIKeyOAGSQIPRTHVASO-APWZRJJASA-N
XLogP3.48
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4S)-N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine with MolForge

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Related Compounds

US9656955, Example 652
CID 86295441
US9656955, Example 540
CID 86295651
US9656955, Example 351
CID 86295652
(3R,4S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 145953294
1-(5-Chloro-2-methylphenyl)-4-(1H-imidazole-4-sulfonyl)piperazine
CID 5307520
US9656955, Example 327
CID 86296289
3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
CID 86296489
4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90404317
1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-4-phenylpyrrolidin-3-amine
CID 90404564
N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404585
N-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine
CID 90404732
1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90404846

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 90406899) is (3R,4S)-N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(F)c(Cl)c3)[C@@H](c3ccccc3)C2)c1.
What is the InChIKey of (3R,4S)-N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is OAGSQIPRTHVASO-APWZRJJASA-N. The full InChI is InChI=1S/C20H20ClFN4O2S/c1-25-12-20(23-13-25)29(27,28)26-10-16(14-5-3-2-4-6-14)19(11-26)24-15-7-8-18(22)17(21)9-15/h2-9,12-13,16,19,24H,10-11H2,1H3/t16-,19+/m1/s1.
What are the key properties of (3R,4S)-N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
(3R,4S)-N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 434.92 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(3-chloro-4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90406899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).