(3S,4R)-N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

C22H24F3N5O2S — CID 90406630

About (3S,4R)-N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

(3S,4R)-N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 90406630) has the molecular formula C22H24F3N5O2S and a molecular weight of 479.53 g/mol. Its IUPAC name is (3S,4R)-N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

• Compound Name: (3S,4R)-N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
• PubChem CID: 90406630
• Molecular Formula: C22H24F3N5O2S
• Molecular Weight: 479.53 g/mol
• Exact Mass: 479.16
• IUPAC Name: (3S,4R)-N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
• SMILES: Cn1cnc(S(=O)(=O)N2C[C@@H](NCc3cc(C(F)(F)F)ccc3N)[C@H](c3ccccc3)C2)c1
• InChI: InChI=1S/C22H24F3N5O2S/c1-29-13-21(28-14-29)33(31,32)30-11-18(15-5-3-2-4-6-15)20(12-30)27-10-16-9-17(22(23,24)25)7-8-19(16)26/h2-9,13-14,18,20,27H,10-12,26H2,1H3/t18-,20+/m0/s1
• InChIKey: ULXJHJVNBLPVAP-AZUAARDMSA-N
• XLogP: 2.97
• TPSA: 93.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.53
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?

The IUPAC name of (3S,4R)-N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 90406630) is (3S,4R)-N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.

What is the SMILES notation for (3S,4R)-N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?

The canonical SMILES for (3S,4R)-N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@@H](NCc3cc(C(F)(F)F)ccc3N)[C@H](c3ccccc3)C2)c1.

What is the InChIKey of (3S,4R)-N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?

The InChIKey is ULXJHJVNBLPVAP-AZUAARDMSA-N. The full InChI is InChI=1S/C22H24F3N5O2S/c1-29-13-21(28-14-29)33(31,32)30-11-18(15-5-3-2-4-6-15)20(12-30)27-10-16-9-17(22(23,24)25)7-8-19(16)26/h2-9,13-14,18,20,27H,10-12,26H2,1H3/t18-,20+/m0/s1.

What are the key properties of (3S,4R)-N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?

(3S,4R)-N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 479.53 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90406630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).