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

C20H15F7N2O2 — CID 134412458

IUPAC(3R,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H](C(=O)Nc2cccc(F)c2C(F)(F)F)C1=O
InChIInChI=1S/C20H15F7N2O2/c1-29-9-12(10-5-7-11(8-6-10)19(22,23)24)15(18(29)31)17(30)28-14-4-2-3-13(21)16(14)20(25,26)27/h2-8,12,15H,9H2,1H3,(H,28,30)/t12-,15+/m0/s1
InChIKeySCLKJMMDJBTAJA-SWLSCSKDSA-N
MW448.34 g/mol
LogP4.67
Rot. Bonds3

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

(3R,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 134412458) has the molecular formula C20H15F7N2O2 and a molecular weight of 448.34 g/mol. Its IUPAC name is (3R,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID134412458
Molecular FormulaC20H15F7N2O2
Molecular Weight448.34 g/mol
Exact Mass448.10
IUPAC Name(3R,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H](C(=O)Nc2cccc(F)c2C(F)(F)F)C1=O
InChIInChI=1S/C20H15F7N2O2/c1-29-9-12(10-5-7-11(8-6-10)19(22,23)24)15(18(29)31)17(30)28-14-4-2-3-13(21)16(14)20(25,26)27/h2-8,12,15H,9H2,1H3,(H,28,30)/t12-,15+/m0/s1
InChIKeySCLKJMMDJBTAJA-SWLSCSKDSA-N
XLogP4.67
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 134412458) is (3R,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CN1C[C@@H](c2ccc(C(F)(F)F)cc2)[C@H](C(=O)Nc2cccc(F)c2C(F)(F)F)C1=O.
What is the InChIKey of (3R,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is SCLKJMMDJBTAJA-SWLSCSKDSA-N. The full InChI is InChI=1S/C20H15F7N2O2/c1-29-9-12(10-5-7-11(8-6-10)19(22,23)24)15(18(29)31)17(30)28-14-4-2-3-13(21)16(14)20(25,26)27/h2-8,12,15H,9H2,1H3,(H,28,30)/t12-,15+/m0/s1.
What are the key properties of (3R,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3R,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 448.34 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134412458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).