[(2S)-2-[(4R)-4-(4-bromophenyl)-4-(2-methylprop-2-enyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate

C38H33BrClF5N6O5 — CID 162037725

About [(2S)-2-[(4R)-4-(4-bromophenyl)-4-(2-methylprop-2-enyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate

[(2S)-2-[(4R)-4-(4-bromophenyl)-4-(2-methylprop-2-enyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate (PubChem CID 162037725) has the molecular formula C38H33BrClF5N6O5 and a molecular weight of 864.07 g/mol. Its IUPAC name is [(2S)-2-[(4R)-4-(4-bromophenyl)-4-(2-methylprop-2-enyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-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)-4-(4-bromophenyl)-4-(2-methylprop-2-enyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate
• PubChem CID: 162037725
• Molecular Formula: C38H33BrClF5N6O5
• Molecular Weight: 864.07 g/mol
• Exact Mass: 862.13
• IUPAC Name: [(2S)-2-[(4R)-4-(4-bromophenyl)-4-(2-methylprop-2-enyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate
• SMILES: C=C(C)C[C@]1(c2ccc(Br)cc2)N=C(NC(=O)OCc2ccccc2)N([C@H](COC(=O)CC2(C(F)(F)F)CC2)c2ccc(Cl)c(-c3ncnn3C(F)F)c2)C1=O
• InChI: InChI=1S/C38H33BrClF5N6O5/c1-22(2)17-37(25-9-11-26(39)12-10-25)32(53)50(34(49-37)48-35(54)56-19-23-6-4-3-5-7-23)29(20-55-30(52)18-36(14-15-36)38(43,44)45)24-8-13-28(40)27(16-24)31-46-21-47-51(31)33(41)42/h3-13,16,21,29,33H,1,14-15,17-20H2,2H3,(H,48,49,54)/t29-,37-/m1/s1
• InChIKey: IKPMGXPSUUNQRD-DBLACVQGSA-N
• XLogP: 9.06
• TPSA: 128.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.07
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-4-(4-bromophenyl)-4-(2-methylprop-2-enyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-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)-4-(4-bromophenyl)-4-(2-methylprop-2-enyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate (CID 162037725) is [(2S)-2-[(4R)-4-(4-bromophenyl)-4-(2-methylprop-2-enyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-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)-4-(4-bromophenyl)-4-(2-methylprop-2-enyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-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)-4-(4-bromophenyl)-4-(2-methylprop-2-enyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate is C=C(C)C[C@]1(c2ccc(Br)cc2)N=C(NC(=O)OCc2ccccc2)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)-4-(4-bromophenyl)-4-(2-methylprop-2-enyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?

The InChIKey is IKPMGXPSUUNQRD-DBLACVQGSA-N. The full InChI is InChI=1S/C38H33BrClF5N6O5/c1-22(2)17-37(25-9-11-26(39)12-10-25)32(53)50(34(49-37)48-35(54)56-19-23-6-4-3-5-7-23)29(20-55-30(52)18-36(14-15-36)38(43,44)45)24-8-13-28(40)27(16-24)31-46-21-47-51(31)33(41)42/h3-13,16,21,29,33H,1,14-15,17-20H2,2H3,(H,48,49,54)/t29-,37-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-4-(4-bromophenyl)-4-(2-methylprop-2-enyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate?

[(2S)-2-[(4R)-4-(4-bromophenyl)-4-(2-methylprop-2-enyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-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 864.07 g/mol, XLogP of 9.06, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-4-(4-bromophenyl)-4-(2-methylprop-2-enyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-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 162037725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).