N-(4-bromo-3-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C14H14BrF3N2O2 — CID 55604591

IUPACN-(4-bromo-3-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCc1cc(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)ccc1Br
InChIInChI=1S/C14H14BrF3N2O2/c1-8-4-10(2-3-11(8)15)19-13(22)9-5-12(21)20(6-9)7-14(16,17)18/h2-4,9H,5-7H2,1H3,(H,19,22)
InChIKeyYVLMAQTWRGBSIK-UHFFFAOYSA-N
MW379.18 g/mol
LogP3.11
Rot. Bonds3

About N-(4-bromo-3-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

N-(4-bromo-3-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 55604591) has the molecular formula C14H14BrF3N2O2 and a molecular weight of 379.18 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID55604591
Molecular FormulaC14H14BrF3N2O2
Molecular Weight379.18 g/mol
Exact Mass378.02
IUPAC NameN-(4-bromo-3-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCc1cc(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)ccc1Br
InChIInChI=1S/C14H14BrF3N2O2/c1-8-4-10(2-3-11(8)15)19-13(22)9-5-12(21)20(6-9)7-14(16,17)18/h2-4,9H,5-7H2,1H3,(H,19,22)
InChIKeyYVLMAQTWRGBSIK-UHFFFAOYSA-N
XLogP3.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.18
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-N-(4-bromo-3-methylphenyl)-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 9398582
(3S)-N-(4-bromo-3-methylphenyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxamide
CID 9095963
(3R)-N-(4-bromo-3-methylphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 796285
N-(3-amino-4-methoxyphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119420226
2-methyl-2-[4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]propanoic acid
CID 119253907
(3S)-N-(1H-indol-5-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95625398
N-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 84899063
N-(5-chloro-2-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 42956776
(3R)-N-(4-bromo-3-methylphenyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 8572465
(3R)-N-[4-(2-amino-2-oxoethyl)phenyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 31862001
(3S)-N-(4-bromo-3-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 2403428
N-dibenzofuran-3-yl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 55693346

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 55604591) is N-(4-bromo-3-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is Cc1cc(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is YVLMAQTWRGBSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N2O2/c1-8-4-10(2-3-11(8)15)19-13(22)9-5-12(21)20(6-9)7-14(16,17)18/h2-4,9H,5-7H2,1H3,(H,19,22).
What are the key properties of N-(4-bromo-3-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
N-(4-bromo-3-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 379.18 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 55604591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).