(3R,4R)-1-methyl-2-oxo-N-(6-oxo-1H-pyrimidin-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C17H15F3N4O3 — CID 134412469

IUPAC(3R,4R)-1-methyl-2-oxo-N-(6-oxo-1H-pyrimidin-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H](C(=O)Nc2nccc(=O)[nH]2)C1=O
InChIInChI=1S/C17H15F3N4O3/c1-24-8-11(9-2-4-10(5-3-9)17(18,19)20)13(15(24)27)14(26)23-16-21-7-6-12(25)22-16/h2-7,11,13H,8H2,1H3,(H2,21,22,23,25,26)/t11-,13+/m0/s1
InChIKeyZCYDGZYAAJVFPI-WCQYABFASA-N
MW380.33 g/mol
LogP1.60
Rot. Bonds3

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

(3R,4R)-1-methyl-2-oxo-N-(6-oxo-1H-pyrimidin-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 134412469) has the molecular formula C17H15F3N4O3 and a molecular weight of 380.33 g/mol. Its IUPAC name is (3R,4R)-1-methyl-2-oxo-N-(6-oxo-1H-pyrimidin-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-1-methyl-2-oxo-N-(6-oxo-1H-pyrimidin-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID134412469
Molecular FormulaC17H15F3N4O3
Molecular Weight380.33 g/mol
Exact Mass380.11
IUPAC Name(3R,4R)-1-methyl-2-oxo-N-(6-oxo-1H-pyrimidin-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H](C(=O)Nc2nccc(=O)[nH]2)C1=O
InChIInChI=1S/C17H15F3N4O3/c1-24-8-11(9-2-4-10(5-3-9)17(18,19)20)13(15(24)27)14(26)23-16-21-7-6-12(25)22-16/h2-7,11,13H,8H2,1H3,(H2,21,22,23,25,26)/t11-,13+/m0/s1
InChIKeyZCYDGZYAAJVFPI-WCQYABFASA-N
XLogP1.60
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 51.60
H-Bond Donors ≤ 52
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)-1-methyl-2-oxo-N-(6-oxo-1H-pyrimidin-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-1-methyl-2-oxo-N-(6-oxo-1H-pyrimidin-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 134412469) is (3R,4R)-1-methyl-2-oxo-N-(6-oxo-1H-pyrimidin-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-1-methyl-2-oxo-N-(6-oxo-1H-pyrimidin-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-1-methyl-2-oxo-N-(6-oxo-1H-pyrimidin-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CN1C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H](C(=O)Nc2nccc(=O)[nH]2)C1=O.
What is the InChIKey of (3R,4R)-1-methyl-2-oxo-N-(6-oxo-1H-pyrimidin-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is ZCYDGZYAAJVFPI-WCQYABFASA-N. The full InChI is InChI=1S/C17H15F3N4O3/c1-24-8-11(9-2-4-10(5-3-9)17(18,19)20)13(15(24)27)14(26)23-16-21-7-6-12(25)22-16/h2-7,11,13H,8H2,1H3,(H2,21,22,23,25,26)/t11-,13+/m0/s1.
What are the key properties of (3R,4R)-1-methyl-2-oxo-N-(6-oxo-1H-pyrimidin-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3R,4R)-1-methyl-2-oxo-N-(6-oxo-1H-pyrimidin-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 380.33 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-methyl-2-oxo-N-(6-oxo-1H-pyrimidin-2-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134412469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).