(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-fluorophenyl)pyrrolidine-2-carboxamide

C18H19FN4O2 — CID 10154437

IUPAC(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(O[C@H]2CN[C@H](C(=O)Nc3ccc(F)cc3)C2)c1
InChIInChI=1S/C18H19FN4O2/c19-12-4-6-13(7-5-12)23-18(24)16-9-15(10-22-16)25-14-3-1-2-11(8-14)17(20)21/h1-8,15-16,22H,9-10H2,(H3,20,21)(H,23,24)/t15-,16+/m1/s1
InChIKeyNBOZARLTENWNBJ-CVEARBPZSA-N
MW342.37 g/mol
LogP1.86
Rot. Bonds5

About (2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-fluorophenyl)pyrrolidine-2-carboxamide

(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-fluorophenyl)pyrrolidine-2-carboxamide (PubChem CID 10154437) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is (2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-fluorophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
PubChem CID10154437
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
SMILES[H]/N=C(\N)c1cccc(O[C@H]2CN[C@H](C(=O)Nc3ccc(F)cc3)C2)c1
InChIInChI=1S/C18H19FN4O2/c19-12-4-6-13(7-5-12)23-18(24)16-9-15(10-22-16)25-14-3-1-2-11(8-14)17(20)21/h1-8,15-16,22H,9-10H2,(H3,20,21)(H,23,24)/t15-,16+/m1/s1
InChIKeyNBOZARLTENWNBJ-CVEARBPZSA-N
XLogP1.86
TPSA100.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-fluorophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-fluorophenyl)pyrrolidine-2-carboxamide (CID 10154437) is (2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-fluorophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-fluorophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-fluorophenyl)pyrrolidine-2-carboxamide is [H]/N=C(\N)c1cccc(O[C@H]2CN[C@H](C(=O)Nc3ccc(F)cc3)C2)c1.
What is the InChIKey of (2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-fluorophenyl)pyrrolidine-2-carboxamide?
The InChIKey is NBOZARLTENWNBJ-CVEARBPZSA-N. The full InChI is InChI=1S/C18H19FN4O2/c19-12-4-6-13(7-5-12)23-18(24)16-9-15(10-22-16)25-14-3-1-2-11(8-14)17(20)21/h1-8,15-16,22H,9-10H2,(H3,20,21)(H,23,24)/t15-,16+/m1/s1.
What are the key properties of (2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-fluorophenyl)pyrrolidine-2-carboxamide?
(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-fluorophenyl)pyrrolidine-2-carboxamide has a molecular weight of 342.37 g/mol, XLogP of 1.86, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-fluorophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 10154437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).