(3R,4R)-4-[3-(4-fluorophenoxy)phenyl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

C23H19F2N3O3 — CID 134412664

IUPAC(3R,4R)-4-[3-(4-fluorophenoxy)phenyl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@@H](c2cccc(Oc3ccc(F)cc3)c2)[C@H](C(=O)Nc2cccc(F)n2)C1=O
InChIInChI=1S/C23H19F2N3O3/c1-28-13-18(21(23(28)30)22(29)27-20-7-3-6-19(25)26-20)14-4-2-5-17(12-14)31-16-10-8-15(24)9-11-16/h2-12,18,21H,13H2,1H3,(H,26,27,29)/t18-,21+/m0/s1
InChIKeyBNHVETQIHHWSEI-GHTZIAJQSA-N
MW423.42 g/mol
LogP3.96
Rot. Bonds5

About (3R,4R)-4-[3-(4-fluorophenoxy)phenyl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

(3R,4R)-4-[3-(4-fluorophenoxy)phenyl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 134412664) has the molecular formula C23H19F2N3O3 and a molecular weight of 423.42 g/mol. Its IUPAC name is (3R,4R)-4-[3-(4-fluorophenoxy)phenyl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-[3-(4-fluorophenoxy)phenyl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID134412664
Molecular FormulaC23H19F2N3O3
Molecular Weight423.42 g/mol
Exact Mass423.14
IUPAC Name(3R,4R)-4-[3-(4-fluorophenoxy)phenyl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@@H](c2cccc(Oc3ccc(F)cc3)c2)[C@H](C(=O)Nc2cccc(F)n2)C1=O
InChIInChI=1S/C23H19F2N3O3/c1-28-13-18(21(23(28)30)22(29)27-20-7-3-6-19(25)26-20)14-4-2-5-17(12-14)31-16-10-8-15(24)9-11-16/h2-12,18,21H,13H2,1H3,(H,26,27,29)/t18-,21+/m0/s1
InChIKeyBNHVETQIHHWSEI-GHTZIAJQSA-N
XLogP3.96
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[3-(4-fluorophenoxy)phenyl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-4-[3-(4-fluorophenoxy)phenyl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 134412664) is (3R,4R)-4-[3-(4-fluorophenoxy)phenyl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-4-[3-(4-fluorophenoxy)phenyl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-4-[3-(4-fluorophenoxy)phenyl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is CN1C[C@@H](c2cccc(Oc3ccc(F)cc3)c2)[C@H](C(=O)Nc2cccc(F)n2)C1=O.
What is the InChIKey of (3R,4R)-4-[3-(4-fluorophenoxy)phenyl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is BNHVETQIHHWSEI-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H19F2N3O3/c1-28-13-18(21(23(28)30)22(29)27-20-7-3-6-19(25)26-20)14-4-2-5-17(12-14)31-16-10-8-15(24)9-11-16/h2-12,18,21H,13H2,1H3,(H,26,27,29)/t18-,21+/m0/s1.
What are the key properties of (3R,4R)-4-[3-(4-fluorophenoxy)phenyl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
(3R,4R)-4-[3-(4-fluorophenoxy)phenyl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 423.42 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[3-(4-fluorophenoxy)phenyl]-N-(6-fluoro-2-pyridinyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134412664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).