5-[3-[2-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]piperidin-1-yl]-3-oxopropyl]-3-(2,4-difluorophenyl)imidazolidine-2,4-dione

C28H29BrF2N6O3 — CID 166352502

About 5-[3-[2-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]piperidin-1-yl]-3-oxopropyl]-3-(2,4-difluorophenyl)imidazolidine-2,4-dione

5-[3-[2-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]piperidin-1-yl]-3-oxopropyl]-3-(2,4-difluorophenyl)imidazolidine-2,4-dione (PubChem CID 166352502) has the molecular formula C28H29BrF2N6O3 and a molecular weight of 615.48 g/mol. Its IUPAC name is 5-[3-[2-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]piperidin-1-yl]-3-oxopropyl]-3-(2,4-difluorophenyl)imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[3-[2-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]piperidin-1-yl]-3-oxopropyl]-3-(2,4-difluorophenyl)imidazolidine-2,4-dione
• PubChem CID: 166352502
• Molecular Formula: C28H29BrF2N6O3
• Molecular Weight: 615.48 g/mol
• Exact Mass: 614.15
• IUPAC Name: 5-[3-[2-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]piperidin-1-yl]-3-oxopropyl]-3-(2,4-difluorophenyl)imidazolidine-2,4-dione
• SMILES: Cc1cc([C@@H](C)n2cc(C3CCCCN3C(=O)CCC3NC(=O)N(c4ccc(F)cc4F)C3=O)nn2)ccc1Br
• InChI: InChI=1S/C28H29BrF2N6O3/c1-16-13-18(6-8-20(16)29)17(2)36-15-23(33-34-36)25-5-3-4-12-35(25)26(38)11-9-22-27(39)37(28(40)32-22)24-10-7-19(30)14-21(24)31/h6-8,10,13-15,17,22,25H,3-5,9,11-12H2,1-2H3,(H,32,40)/t17-,22?,25?/m1/s1
• InChIKey: HAPQGYWGLZESNH-RVCSHAMNSA-N
• XLogP: 5.20
• TPSA: 100.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.48
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]piperidin-1-yl]-3-oxopropyl]-3-(2,4-difluorophenyl)imidazolidine-2,4-dione?

The IUPAC name of 5-[3-[2-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]piperidin-1-yl]-3-oxopropyl]-3-(2,4-difluorophenyl)imidazolidine-2,4-dione (CID 166352502) is 5-[3-[2-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]piperidin-1-yl]-3-oxopropyl]-3-(2,4-difluorophenyl)imidazolidine-2,4-dione.

What is the SMILES notation for 5-[3-[2-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]piperidin-1-yl]-3-oxopropyl]-3-(2,4-difluorophenyl)imidazolidine-2,4-dione?

The canonical SMILES for 5-[3-[2-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]piperidin-1-yl]-3-oxopropyl]-3-(2,4-difluorophenyl)imidazolidine-2,4-dione is Cc1cc([C@@H](C)n2cc(C3CCCCN3C(=O)CCC3NC(=O)N(c4ccc(F)cc4F)C3=O)nn2)ccc1Br.

What is the InChIKey of 5-[3-[2-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]piperidin-1-yl]-3-oxopropyl]-3-(2,4-difluorophenyl)imidazolidine-2,4-dione?

The InChIKey is HAPQGYWGLZESNH-RVCSHAMNSA-N. The full InChI is InChI=1S/C28H29BrF2N6O3/c1-16-13-18(6-8-20(16)29)17(2)36-15-23(33-34-36)25-5-3-4-12-35(25)26(38)11-9-22-27(39)37(28(40)32-22)24-10-7-19(30)14-21(24)31/h6-8,10,13-15,17,22,25H,3-5,9,11-12H2,1-2H3,(H,32,40)/t17-,22?,25?/m1/s1.

What are the key properties of 5-[3-[2-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]piperidin-1-yl]-3-oxopropyl]-3-(2,4-difluorophenyl)imidazolidine-2,4-dione?

5-[3-[2-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]piperidin-1-yl]-3-oxopropyl]-3-(2,4-difluorophenyl)imidazolidine-2,4-dione has a molecular weight of 615.48 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-[1-[(1R)-1-(4-bromo-3-methylphenyl)ethyl]triazol-4-yl]piperidin-1-yl]-3-oxopropyl]-3-(2,4-difluorophenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 166352502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).