N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide

C16H18BrF3N2O2 — CID 170331201

IUPACN-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide
SMILESCN(C(=O)CCN1CCCC1=O)C(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C16H18BrF3N2O2/c1-21(13(23)8-10-22-9-2-3-14(22)24)15(16(18,19)20)11-4-6-12(17)7-5-11/h4-7,15H,2-3,8-10H2,1H3
InChIKeyNMJHLAZLKIUUEA-UHFFFAOYSA-N
MW407.23 g/mol
LogP3.52
Rot. Bonds5

About N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide

N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide (PubChem CID 170331201) has the molecular formula C16H18BrF3N2O2 and a molecular weight of 407.23 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide
PubChem CID170331201
Molecular FormulaC16H18BrF3N2O2
Molecular Weight407.23 g/mol
Exact Mass406.05
IUPAC NameN-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide
SMILESCN(C(=O)CCN1CCCC1=O)C(c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C16H18BrF3N2O2/c1-21(13(23)8-10-22-9-2-3-14(22)24)15(16(18,19)20)11-4-6-12(17)7-5-11/h4-7,15H,2-3,8-10H2,1H3
InChIKeyNMJHLAZLKIUUEA-UHFFFAOYSA-N
XLogP3.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.23
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,5S)-5-(4-bromophenyl)-1-methyl-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 44565155
(3R,3aS,7R,7aS)-2-benzyl-3-(4-bromo-2-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746374
5-(4-Bromophenyl)-1-methyl-3-methylidenepyrrolidin-2-one
CID 44585323
1-((3aR,6S,7aS)-6-(4-bromophenyl)-1-methyltetrahydro-1H-pyrrolo[3,2-c]pyridin-5(6H,7H,7aH)-yl)pent-4-en-1-one
CID 51360898
N-[2-(4-bromo-2-fluorophenyl)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 56783744
N-[(4-bromo-2-fluorophenyl)methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 56786678
1-[3-[1-(5-Bromo-2-fluorophenyl)ethylamino]propyl]pyrrolidin-2-one
CID 71916310
N-(alpha-Cyano-4-bromobenzyl)-N-allyltrifluoroacetamide
CID 9841191
1-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-5,5-dimethylpyrazolidin-3-one
CID 44238624
N-[(S)-(4-bromophenyl)-cyanomethyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
CID 101368632
4-(4-bromophenyl)-N-cyclohexyl-2,2-difluoro-4-(2-oxopyrrolidin-1-yl)butanamide
CID 132547910
1-(10-Bromo-3,3-difluoro-1-phenyldecyl)pyrrolidin-2-one
CID 176437511

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide?
The IUPAC name of N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide (CID 170331201) is N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide?
The canonical SMILES for N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide is CN(C(=O)CCN1CCCC1=O)C(c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide?
The InChIKey is NMJHLAZLKIUUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF3N2O2/c1-21(13(23)8-10-22-9-2-3-14(22)24)15(16(18,19)20)11-4-6-12(17)7-5-11/h4-7,15H,2-3,8-10H2,1H3.
What are the key properties of N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide?
N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide has a molecular weight of 407.23 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide is sourced from PubChem (CID 170331201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).