2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-bromoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide

C25H24BrF7N2O2 — CID 72575744

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-bromoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CN(C(=O)CBr)CC1c1ccc(F)cc1
InChIInChI=1S/C25H24BrF7N2O2/c1-23(2,15-8-16(24(28,29)30)10-17(9-15)25(31,32)33)22(37)34(3)20-13-35(21(36)11-26)12-19(20)14-4-6-18(27)7-5-14/h4-10,19-20H,11-13H2,1-3H3
InChIKeyNZTGTGGLJUPWEF-UHFFFAOYSA-N
MW597.37 g/mol
LogP5.99
Rot. Bonds5

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-bromoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-bromoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (PubChem CID 72575744) has the molecular formula C25H24BrF7N2O2 and a molecular weight of 597.37 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-bromoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-bromoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
PubChem CID72575744
Molecular FormulaC25H24BrF7N2O2
Molecular Weight597.37 g/mol
Exact Mass596.09
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-bromoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CN(C(=O)CBr)CC1c1ccc(F)cc1
InChIInChI=1S/C25H24BrF7N2O2/c1-23(2,15-8-16(24(28,29)30)10-17(9-15)25(31,32)33)22(37)34(3)20-13-35(21(36)11-26)12-19(20)14-4-6-18(27)7-5-14/h4-10,19-20H,11-13H2,1-3H3
InChIKeyNZTGTGGLJUPWEF-UHFFFAOYSA-N
XLogP5.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.37
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-1-[2-(dimethylamino)acetyl]-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 145497261
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-4-(4-fluorophenyl)-1-(2-morpholin-4-ylacetyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 145497206
(3S,4R)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N-(2-hydroxyethyl)pyrrolidine-1-carboxamide
CID 25053911
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S)-4-(4-fluorophenyl)-1-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 145497207
(3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carboxylic acid
CID 68561684
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-N,2-dimethylpropanamide
CID 58990677
(3S,4R)-3-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-N-(1-hydroxy-2-methylpropan-2-yl)-4-phenylpyrrolidine-1-carboxamide
CID 59840129
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-1-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 59840108
(3S,4R)-3-[[2-(3,5-dichlorophenyl)-2-methylpropanoyl]-methylamino]-4-(4-fluorophenyl)-N-(3-hydroxypropyl)pyrrolidine-1-carboxamide
CID 59840086
2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-[4-(methoxymethyl)cyclohexanecarbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 72575767
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-1-[(7S)-2,7-dihydroxy-4-azaspiro[2.4]heptane-4-carbonyl]-4-phenylpyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 163443884
N-[(3S,4R)-1-[(2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carbonyl]-4-phenylpyrrolidin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 59840100

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-bromoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-bromoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide (CID 72575744) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-bromoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-bromoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-bromoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CN(C(=O)CBr)CC1c1ccc(F)cc1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-bromoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
The InChIKey is NZTGTGGLJUPWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrF7N2O2/c1-23(2,15-8-16(24(28,29)30)10-17(9-15)25(31,32)33)22(37)34(3)20-13-35(21(36)11-26)12-19(20)14-4-6-18(27)7-5-14/h4-10,19-20H,11-13H2,1-3H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-bromoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-bromoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide has a molecular weight of 597.37 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[1-(2-bromoacetyl)-4-(4-fluorophenyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 72575744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).