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

C20H18BrF3N2O2 — CID 134412466

IUPAC(3R,4R)-N-(3-bromo-2-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1c(Br)cccc1NC(=O)[C@@H]1C(=O)N(C)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18BrF3N2O2/c1-11-15(21)4-3-5-16(11)25-18(27)17-14(10-26(2)19(17)28)12-6-8-13(9-7-12)20(22,23)24/h3-9,14,17H,10H2,1-2H3,(H,25,27)/t14-,17+/m0/s1
InChIKeyPXVZNBZHESTGRJ-WMLDXEAASA-N
MW455.27 g/mol
LogP4.59
Rot. Bonds3

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

(3R,4R)-N-(3-bromo-2-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 134412466) has the molecular formula C20H18BrF3N2O2 and a molecular weight of 455.27 g/mol. Its IUPAC name is (3R,4R)-N-(3-bromo-2-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-(3-bromo-2-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID134412466
Molecular FormulaC20H18BrF3N2O2
Molecular Weight455.27 g/mol
Exact Mass454.05
IUPAC Name(3R,4R)-N-(3-bromo-2-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCc1c(Br)cccc1NC(=O)[C@@H]1C(=O)N(C)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18BrF3N2O2/c1-11-15(21)4-3-5-16(11)25-18(27)17-14(10-26(2)19(17)28)12-6-8-13(9-7-12)20(22,23)24/h3-9,14,17H,10H2,1-2H3,(H,25,27)/t14-,17+/m0/s1
InChIKeyPXVZNBZHESTGRJ-WMLDXEAASA-N
XLogP4.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.27
LogP ≤ 54.59
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-bromo-2-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-(3-bromo-2-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 134412466) is (3R,4R)-N-(3-bromo-2-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-(3-bromo-2-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-(3-bromo-2-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is Cc1c(Br)cccc1NC(=O)[C@@H]1C(=O)N(C)C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3R,4R)-N-(3-bromo-2-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is PXVZNBZHESTGRJ-WMLDXEAASA-N. The full InChI is InChI=1S/C20H18BrF3N2O2/c1-11-15(21)4-3-5-16(11)25-18(27)17-14(10-26(2)19(17)28)12-6-8-13(9-7-12)20(22,23)24/h3-9,14,17H,10H2,1-2H3,(H,25,27)/t14-,17+/m0/s1.
What are the key properties of (3R,4R)-N-(3-bromo-2-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3R,4R)-N-(3-bromo-2-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 455.27 g/mol, XLogP of 4.59, 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-bromo-2-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134412466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).