(3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrrolidine-3-carboxamide

C17H14F6N4O2 — CID 134412390

About (3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrrolidine-3-carboxamide

(3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrrolidine-3-carboxamide (PubChem CID 134412390) has the molecular formula C17H14F6N4O2 and a molecular weight of 420.31 g/mol. Its IUPAC name is (3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrrolidine-3-carboxamide
• PubChem CID: 134412390
• Molecular Formula: C17H14F6N4O2
• Molecular Weight: 420.31 g/mol
• Exact Mass: 420.10
• IUPAC Name: (3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrrolidine-3-carboxamide
• SMILES: CN1C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H](C(=O)Nc2cn[nH]c2C(F)(F)F)C1=O
• InChI: InChI=1S/C17H14F6N4O2/c1-27-7-10(8-2-4-9(5-3-8)16(18,19)20)12(15(27)29)14(28)25-11-6-24-26-13(11)17(21,22)23/h2-6,10,12H,7H2,1H3,(H,24,26)(H,25,28)/t10-,12+/m0/s1
• InChIKey: JMWWLMDKPSAJBT-CMPLNLGQSA-N
• XLogP: 3.26
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.31
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrrolidine-3-carboxamide?

The IUPAC name of (3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrrolidine-3-carboxamide (CID 134412390) is (3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrrolidine-3-carboxamide is CN1C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H](C(=O)Nc2cn[nH]c2C(F)(F)F)C1=O.

What is the InChIKey of (3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrrolidine-3-carboxamide?

The InChIKey is JMWWLMDKPSAJBT-CMPLNLGQSA-N. The full InChI is InChI=1S/C17H14F6N4O2/c1-27-7-10(8-2-4-9(5-3-8)16(18,19)20)12(15(27)29)14(28)25-11-6-24-26-13(11)17(21,22)23/h2-6,10,12H,7H2,1H3,(H,24,26)(H,25,28)/t10-,12+/m0/s1.

What are the key properties of (3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrrolidine-3-carboxamide?

(3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 420.31 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134412390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).