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

C19H15BrF4N2O2 — CID 134411859

IUPAC(3S,4S)-N-(2-bromo-3-fluorophenyl)-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)c2Br)C1=O
InChIInChI=1S/C19H15BrF4N2O2/c1-26-9-12(10-5-7-11(8-6-10)19(22,23)24)15(18(26)28)17(27)25-14-4-2-3-13(21)16(14)20/h2-8,12,15H,9H2,1H3,(H,25,27)/t12-,15+/m1/s1
InChIKeyXTNULLBGMZKBIZ-DOMZBBRYSA-N
MW459.24 g/mol
LogP4.42
Rot. Bonds3

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

(3S,4S)-N-(2-bromo-3-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 134411859) has the molecular formula C19H15BrF4N2O2 and a molecular weight of 459.24 g/mol. Its IUPAC name is (3S,4S)-N-(2-bromo-3-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(2-bromo-3-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID134411859
Molecular FormulaC19H15BrF4N2O2
Molecular Weight459.24 g/mol
Exact Mass458.03
IUPAC Name(3S,4S)-N-(2-bromo-3-fluorophenyl)-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)c2Br)C1=O
InChIInChI=1S/C19H15BrF4N2O2/c1-26-9-12(10-5-7-11(8-6-10)19(22,23)24)15(18(26)28)17(27)25-14-4-2-3-13(21)16(14)20/h2-8,12,15H,9H2,1H3,(H,25,27)/t12-,15+/m1/s1
InChIKeyXTNULLBGMZKBIZ-DOMZBBRYSA-N
XLogP4.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.24
LogP ≤ 54.42
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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Related Compounds

(3R,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412458
(3R,4R)-N-(3-bromo-2-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412466
(3R,4R)-N-(2-fluoro-4-methylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412441
(3S,4S)-N-(2-cyclopropylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134415963
[2-methyl-3-[[(3S,4S)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]phenyl]-oxoazanium hydroxide
CID 158687912
(3S,4S)-N-(3-chloro-2-methylsulfonylphenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412502
(3S,4S)-N-(1,1-dioxo-1-benzothiophen-7-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412595
(3S,4S)-N-(2,3-difluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412113
(3S,4S)-1-methyl-2-oxo-N-(4-oxo-1H-pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412321
(3S,4S)-N-(3,4-difluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412268
(3S,4S)-1-methyl-N-(4-methylsulfanyl-3-pyridinyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412587
N-(2,3-difluorophenyl)-2-hydrazinylidene-1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 153493495

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(2-bromo-3-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-(2-bromo-3-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 134411859) is (3S,4S)-N-(2-bromo-3-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-(2-bromo-3-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-(2-bromo-3-fluorophenyl)-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)c2Br)C1=O.
What is the InChIKey of (3S,4S)-N-(2-bromo-3-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is XTNULLBGMZKBIZ-DOMZBBRYSA-N. The full InChI is InChI=1S/C19H15BrF4N2O2/c1-26-9-12(10-5-7-11(8-6-10)19(22,23)24)15(18(26)28)17(27)25-14-4-2-3-13(21)16(14)20/h2-8,12,15H,9H2,1H3,(H,25,27)/t12-,15+/m1/s1.
What are the key properties of (3S,4S)-N-(2-bromo-3-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S,4S)-N-(2-bromo-3-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 459.24 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(2-bromo-3-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134411859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).