N-[4-bromo-2-(difluoromethoxy)phenyl]-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide

C21H21BrF2N2O3 — CID 167456139

IUPACN-[4-bromo-2-(difluoromethoxy)phenyl]-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
SMILESCC(C)c1ccccc1C1(C(=O)Nc2ccc(Br)cc2OC(F)F)CNC(=O)C1
InChIInChI=1S/C21H21BrF2N2O3/c1-12(2)14-5-3-4-6-15(14)21(10-18(27)25-11-21)19(28)26-16-8-7-13(22)9-17(16)29-20(23)24/h3-9,12,20H,10-11H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyIECSZFWJWWMEEP-UHFFFAOYSA-N
MW467.31 g/mol
LogP4.57
Rot. Bonds6

About N-[4-bromo-2-(difluoromethoxy)phenyl]-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide

N-[4-bromo-2-(difluoromethoxy)phenyl]-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide (PubChem CID 167456139) has the molecular formula C21H21BrF2N2O3 and a molecular weight of 467.31 g/mol. Its IUPAC name is N-[4-bromo-2-(difluoromethoxy)phenyl]-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-(difluoromethoxy)phenyl]-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
PubChem CID167456139
Molecular FormulaC21H21BrF2N2O3
Molecular Weight467.31 g/mol
Exact Mass466.07
IUPAC NameN-[4-bromo-2-(difluoromethoxy)phenyl]-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
SMILESCC(C)c1ccccc1C1(C(=O)Nc2ccc(Br)cc2OC(F)F)CNC(=O)C1
InChIInChI=1S/C21H21BrF2N2O3/c1-12(2)14-5-3-4-6-15(14)21(10-18(27)25-11-21)19(28)26-16-8-7-13(22)9-17(16)29-20(23)24/h3-9,12,20H,10-11H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyIECSZFWJWWMEEP-UHFFFAOYSA-N
XLogP4.57
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.31
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(difluoromethoxy)phenyl]-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[4-bromo-2-(difluoromethoxy)phenyl]-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide (CID 167456139) is N-[4-bromo-2-(difluoromethoxy)phenyl]-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-bromo-2-(difluoromethoxy)phenyl]-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-bromo-2-(difluoromethoxy)phenyl]-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide is CC(C)c1ccccc1C1(C(=O)Nc2ccc(Br)cc2OC(F)F)CNC(=O)C1.
What is the InChIKey of N-[4-bromo-2-(difluoromethoxy)phenyl]-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is IECSZFWJWWMEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF2N2O3/c1-12(2)14-5-3-4-6-15(14)21(10-18(27)25-11-21)19(28)26-16-8-7-13(22)9-17(16)29-20(23)24/h3-9,12,20H,10-11H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N-[4-bromo-2-(difluoromethoxy)phenyl]-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
N-[4-bromo-2-(difluoromethoxy)phenyl]-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 467.31 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(difluoromethoxy)phenyl]-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 167456139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).