(3R,4R)-N-(6-methoxy-2-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C19H18F3N3O3 — CID 134412450

IUPAC(3R,4R)-N-(6-methoxy-2-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCOc1cccc(NC(=O)[C@@H]2C(=O)N(C)C[C@H]2c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H18F3N3O3/c1-25-10-13(11-6-8-12(9-7-11)19(20,21)22)16(18(25)27)17(26)24-14-4-3-5-15(23-14)28-2/h3-9,13,16H,10H2,1-2H3,(H,23,24,26)/t13-,16+/m0/s1
InChIKeyAQFNKOKKVYXUSI-XJKSGUPXSA-N
MW393.37 g/mol
LogP2.92
Rot. Bonds4

About (3R,4R)-N-(6-methoxy-2-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3R,4R)-N-(6-methoxy-2-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 134412450) has the molecular formula C19H18F3N3O3 and a molecular weight of 393.37 g/mol. Its IUPAC name is (3R,4R)-N-(6-methoxy-2-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-(6-methoxy-2-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID134412450
Molecular FormulaC19H18F3N3O3
Molecular Weight393.37 g/mol
Exact Mass393.13
IUPAC Name(3R,4R)-N-(6-methoxy-2-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCOc1cccc(NC(=O)[C@@H]2C(=O)N(C)C[C@H]2c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H18F3N3O3/c1-25-10-13(11-6-8-12(9-7-11)19(20,21)22)16(18(25)27)17(26)24-14-4-3-5-15(23-14)28-2/h3-9,13,16H,10H2,1-2H3,(H,23,24,26)/t13-,16+/m0/s1
InChIKeyAQFNKOKKVYXUSI-XJKSGUPXSA-N
XLogP2.92
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-(6-methoxy-2-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-(6-methoxy-2-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 134412450) is (3R,4R)-N-(6-methoxy-2-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-(6-methoxy-2-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-(6-methoxy-2-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is COc1cccc(NC(=O)[C@@H]2C(=O)N(C)C[C@H]2c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of (3R,4R)-N-(6-methoxy-2-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is AQFNKOKKVYXUSI-XJKSGUPXSA-N. The full InChI is InChI=1S/C19H18F3N3O3/c1-25-10-13(11-6-8-12(9-7-11)19(20,21)22)16(18(25)27)17(26)24-14-4-3-5-15(23-14)28-2/h3-9,13,16H,10H2,1-2H3,(H,23,24,26)/t13-,16+/m0/s1.
What are the key properties of (3R,4R)-N-(6-methoxy-2-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3R,4R)-N-(6-methoxy-2-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 393.37 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(6-methoxy-2-pyridinyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134412450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).