N-[4-bromo-2-(difluoromethoxy)phenyl]-1-methyl-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide

C22H23BrF2N2O3 — CID 167456242

IUPACN-[4-bromo-2-(difluoromethoxy)phenyl]-1-methyl-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
SMILESCC(C)c1ccccc1C1(C(=O)Nc2ccc(Br)cc2OC(F)F)CC(=O)N(C)C1
InChIInChI=1S/C22H23BrF2N2O3/c1-13(2)15-6-4-5-7-16(15)22(11-19(28)27(3)12-22)20(29)26-17-9-8-14(23)10-18(17)30-21(24)25/h4-10,13,21H,11-12H2,1-3H3,(H,26,29)
InChIKeyFBQUAVBMCCXRNO-UHFFFAOYSA-N
MW481.34 g/mol
LogP4.91
Rot. Bonds6

About N-[4-bromo-2-(difluoromethoxy)phenyl]-1-methyl-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide

N-[4-bromo-2-(difluoromethoxy)phenyl]-1-methyl-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide (PubChem CID 167456242) has the molecular formula C22H23BrF2N2O3 and a molecular weight of 481.34 g/mol. Its IUPAC name is N-[4-bromo-2-(difluoromethoxy)phenyl]-1-methyl-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-(difluoromethoxy)phenyl]-1-methyl-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
PubChem CID167456242
Molecular FormulaC22H23BrF2N2O3
Molecular Weight481.34 g/mol
Exact Mass480.09
IUPAC NameN-[4-bromo-2-(difluoromethoxy)phenyl]-1-methyl-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
SMILESCC(C)c1ccccc1C1(C(=O)Nc2ccc(Br)cc2OC(F)F)CC(=O)N(C)C1
InChIInChI=1S/C22H23BrF2N2O3/c1-13(2)15-6-4-5-7-16(15)22(11-19(28)27(3)12-22)20(29)26-17-9-8-14(23)10-18(17)30-21(24)25/h4-10,13,21H,11-12H2,1-3H3,(H,26,29)
InChIKeyFBQUAVBMCCXRNO-UHFFFAOYSA-N
XLogP4.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.34
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(difluoromethoxy)phenyl]-1-methyl-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[4-bromo-2-(difluoromethoxy)phenyl]-1-methyl-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide (CID 167456242) is N-[4-bromo-2-(difluoromethoxy)phenyl]-1-methyl-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-bromo-2-(difluoromethoxy)phenyl]-1-methyl-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-bromo-2-(difluoromethoxy)phenyl]-1-methyl-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide is CC(C)c1ccccc1C1(C(=O)Nc2ccc(Br)cc2OC(F)F)CC(=O)N(C)C1.
What is the InChIKey of N-[4-bromo-2-(difluoromethoxy)phenyl]-1-methyl-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is FBQUAVBMCCXRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF2N2O3/c1-13(2)15-6-4-5-7-16(15)22(11-19(28)27(3)12-22)20(29)26-17-9-8-14(23)10-18(17)30-21(24)25/h4-10,13,21H,11-12H2,1-3H3,(H,26,29).
What are the key properties of N-[4-bromo-2-(difluoromethoxy)phenyl]-1-methyl-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
N-[4-bromo-2-(difluoromethoxy)phenyl]-1-methyl-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 481.34 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(difluoromethoxy)phenyl]-1-methyl-5-oxo-3-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 167456242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).