[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4,4-trifluoro-3-methylbutanoate

C35H37ClF5N9O3 — CID 158812977

About [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4,4-trifluoro-3-methylbutanoate

[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4,4-trifluoro-3-methylbutanoate (PubChem CID 158812977) has the molecular formula C35H37ClF5N9O3 and a molecular weight of 762.18 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4,4-trifluoro-3-methylbutanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4,4-trifluoro-3-methylbutanoate
• PubChem CID: 158812977
• Molecular Formula: C35H37ClF5N9O3
• Molecular Weight: 762.18 g/mol
• Exact Mass: 761.26
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4,4-trifluoro-3-methylbutanoate
• SMILES: CC(CC(=O)OC[C@H](c1ccc(Cl)c(-c2ncnn2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)C)(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C1N)C(F)(F)F
• InChI: InChI=1S/C35H37ClF5N9O3/c1-19(35(39,40)41)13-28(51)53-16-27(21-7-12-25(36)24(14-21)29-43-18-45-49(29)31(37)38)48-30(52)34(46-32(48)42,17-33(2,3)4)22-8-5-20(6-9-22)26-15-44-50(47-26)23-10-11-23/h5-9,12,14-15,18-19,23,27,31H,10-11,13,16-17H2,1-4H3,(H2,42,46)/t19?,27-,34-/m1/s1
• InChIKey: ODQHGQVHUNQQIG-ILMUZSMGSA-N
• XLogP: 7.25
• TPSA: 146.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.18
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4,4-trifluoro-3-methylbutanoate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4,4-trifluoro-3-methylbutanoate (CID 158812977) is [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4,4-trifluoro-3-methylbutanoate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4,4-trifluoro-3-methylbutanoate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4,4-trifluoro-3-methylbutanoate is CC(CC(=O)OC[C@H](c1ccc(Cl)c(-c2ncnn2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)C)(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C1N)C(F)(F)F.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4,4-trifluoro-3-methylbutanoate?

The InChIKey is ODQHGQVHUNQQIG-ILMUZSMGSA-N. The full InChI is InChI=1S/C35H37ClF5N9O3/c1-19(35(39,40)41)13-28(51)53-16-27(21-7-12-25(36)24(14-21)29-43-18-45-49(29)31(37)38)48-30(52)34(46-32(48)42,17-33(2,3)4)22-8-5-20(6-9-22)26-15-44-50(47-26)23-10-11-23/h5-9,12,14-15,18-19,23,27,31H,10-11,13,16-17H2,1-4H3,(H2,42,46)/t19?,27-,34-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4,4-trifluoro-3-methylbutanoate?

[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4,4-trifluoro-3-methylbutanoate has a molecular weight of 762.18 g/mol, XLogP of 7.25, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 4,4,4-trifluoro-3-methylbutanoate is sourced from PubChem (CID 158812977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).