2-[(5S)-3-(6-bromo-3-pyridinyl)-5-tert-butyl-2-oxoimidazolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C21H22BrF3N4O2 — CID 90321950

IUPAC2-[(5S)-3-(6-bromo-3-pyridinyl)-5-tert-butyl-2-oxoimidazolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)(C)[C@H]1CN(c2ccc(Br)nc2)C(=O)N1CC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22BrF3N4O2/c1-20(2,3)16-11-28(15-7-8-17(22)26-10-15)19(31)29(16)12-18(30)27-14-6-4-5-13(9-14)21(23,24)25/h4-10,16H,11-12H2,1-3H3,(H,27,30)/t16-/m1/s1
InChIKeyBHCWATXDADEKKL-MRXNPFEDSA-N
MW499.33 g/mol
LogP5.16
Rot. Bonds4

About 2-[(5S)-3-(6-bromo-3-pyridinyl)-5-tert-butyl-2-oxoimidazolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[(5S)-3-(6-bromo-3-pyridinyl)-5-tert-butyl-2-oxoimidazolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 90321950) has the molecular formula C21H22BrF3N4O2 and a molecular weight of 499.33 g/mol. Its IUPAC name is 2-[(5S)-3-(6-bromo-3-pyridinyl)-5-tert-butyl-2-oxoimidazolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5S)-3-(6-bromo-3-pyridinyl)-5-tert-butyl-2-oxoimidazolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID90321950
Molecular FormulaC21H22BrF3N4O2
Molecular Weight499.33 g/mol
Exact Mass498.09
IUPAC Name2-[(5S)-3-(6-bromo-3-pyridinyl)-5-tert-butyl-2-oxoimidazolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)(C)[C@H]1CN(c2ccc(Br)nc2)C(=O)N1CC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H22BrF3N4O2/c1-20(2,3)16-11-28(15-7-8-17(22)26-10-15)19(31)29(16)12-18(30)27-14-6-4-5-13(9-14)21(23,24)25/h4-10,16H,11-12H2,1-3H3,(H,27,30)/t16-/m1/s1
InChIKeyBHCWATXDADEKKL-MRXNPFEDSA-N
XLogP5.16
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.33
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-3-(6-bromo-3-pyridinyl)-5-tert-butyl-2-oxoimidazolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(5S)-3-(6-bromo-3-pyridinyl)-5-tert-butyl-2-oxoimidazolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 90321950) is 2-[(5S)-3-(6-bromo-3-pyridinyl)-5-tert-butyl-2-oxoimidazolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(5S)-3-(6-bromo-3-pyridinyl)-5-tert-butyl-2-oxoimidazolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(5S)-3-(6-bromo-3-pyridinyl)-5-tert-butyl-2-oxoimidazolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is CC(C)(C)[C@H]1CN(c2ccc(Br)nc2)C(=O)N1CC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(5S)-3-(6-bromo-3-pyridinyl)-5-tert-butyl-2-oxoimidazolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is BHCWATXDADEKKL-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22BrF3N4O2/c1-20(2,3)16-11-28(15-7-8-17(22)26-10-15)19(31)29(16)12-18(30)27-14-6-4-5-13(9-14)21(23,24)25/h4-10,16H,11-12H2,1-3H3,(H,27,30)/t16-/m1/s1.
What are the key properties of 2-[(5S)-3-(6-bromo-3-pyridinyl)-5-tert-butyl-2-oxoimidazolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(5S)-3-(6-bromo-3-pyridinyl)-5-tert-butyl-2-oxoimidazolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 499.33 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-3-(6-bromo-3-pyridinyl)-5-tert-butyl-2-oxoimidazolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 90321950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).