[(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-chloro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate

C30H28BrCl2F5N6O3 — CID 162037724

About [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-chloro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate

[(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-chloro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate (PubChem CID 162037724) has the molecular formula C30H28BrCl2F5N6O3 and a molecular weight of 766.39 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-chloro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-chloro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate
• PubChem CID: 162037724
• Molecular Formula: C30H28BrCl2F5N6O3
• Molecular Weight: 766.39 g/mol
• Exact Mass: 764.07
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-chloro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate
• SMILES: CC(C)(Cl)C[C@]1(c2ccc(Br)cc2)N=C(N)N([C@H](COC(=O)CC2(C(F)(F)F)CC2)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)C1=O
• InChI: InChI=1S/C30H28BrCl2F5N6O3/c1-27(2,33)14-29(17-4-6-18(31)7-5-17)24(46)43(26(39)42-29)21(13-47-22(45)12-28(9-10-28)30(36,37)38)16-3-8-20(32)19(11-16)23-40-15-41-44(23)25(34)35/h3-8,11,15,21,25H,9-10,12-14H2,1-2H3,(H2,39,42)/t21-,29-/m1/s1
• InChIKey: QQFUMYBDXKUDII-ONOMSOESSA-N
• XLogP: 7.53
• TPSA: 115.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.39
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-chloro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-chloro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate (CID 162037724) is [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-chloro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-chloro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-chloro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate is CC(C)(Cl)C[C@]1(c2ccc(Br)cc2)N=C(N)N([C@H](COC(=O)CC2(C(F)(F)F)CC2)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)C1=O.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-chloro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?

The InChIKey is QQFUMYBDXKUDII-ONOMSOESSA-N. The full InChI is InChI=1S/C30H28BrCl2F5N6O3/c1-27(2,33)14-29(17-4-6-18(31)7-5-17)24(46)43(26(39)42-29)21(13-47-22(45)12-28(9-10-28)30(36,37)38)16-3-8-20(32)19(11-16)23-40-15-41-44(23)25(34)35/h3-8,11,15,21,25H,9-10,12-14H2,1-2H3,(H2,39,42)/t21-,29-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-chloro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?

[(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-chloro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate has a molecular weight of 766.39 g/mol, XLogP of 7.53, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2-chloro-2-methylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate is sourced from PubChem (CID 162037724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).