[(2S)-2-[(4R)-2-amino-4-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 1-(trifluoromethyl)cyclopropane-1-carboxylate

C33H30ClF8N9O3 — CID 138552005

About [(2S)-2-[(4R)-2-amino-4-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 1-(trifluoromethyl)cyclopropane-1-carboxylate

[(2S)-2-[(4R)-2-amino-4-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 1-(trifluoromethyl)cyclopropane-1-carboxylate (PubChem CID 138552005) has the molecular formula C33H30ClF8N9O3 and a molecular weight of 788.10 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 1-(trifluoromethyl)cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 1-(trifluoromethyl)cyclopropane-1-carboxylate
• PubChem CID: 138552005
• Molecular Formula: C33H30ClF8N9O3
• Molecular Weight: 788.10 g/mol
• Exact Mass: 787.20
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 1-(trifluoromethyl)cyclopropane-1-carboxylate
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3nncn3C(F)F)cc2F)N=C(N)N([C@H](COC(=O)C2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
• InChI: InChI=1S/C33H30ClF8N9O3/c1-30(2,3)13-32(18-6-4-17(10-20(18)35)24-48-45-15-49(24)28(38)39)26(52)50(29(43)47-32)22(12-54-27(53)31(8-9-31)33(40,41)42)16-5-7-19(34)21(11-16)51-25(23(36)37)44-14-46-51/h4-7,10-11,14-15,22-23,28H,8-9,12-13H2,1-3H3,(H2,43,47)/t22-,32-/m1/s1
• InChIKey: QVPZFSZKKUMQOJ-APYJYERMSA-N
• XLogP: 7.07
• TPSA: 146.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.10
LogP ≤ 5	7.07
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-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 1-(trifluoromethyl)cyclopropane-1-carboxylate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 1-(trifluoromethyl)cyclopropane-1-carboxylate (CID 138552005) is [(2S)-2-[(4R)-2-amino-4-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 1-(trifluoromethyl)cyclopropane-1-carboxylate.

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

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 1-(trifluoromethyl)cyclopropane-1-carboxylate is CC(C)(C)C[C@]1(c2ccc(-c3nncn3C(F)F)cc2F)N=C(N)N([C@H](COC(=O)C2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.

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

The InChIKey is QVPZFSZKKUMQOJ-APYJYERMSA-N. The full InChI is InChI=1S/C33H30ClF8N9O3/c1-30(2,3)13-32(18-6-4-17(10-20(18)35)24-48-45-15-49(24)28(38)39)26(52)50(29(43)47-32)22(12-54-27(53)31(8-9-31)33(40,41)42)16-5-7-19(34)21(11-16)51-25(23(36)37)44-14-46-51/h4-7,10-11,14-15,22-23,28H,8-9,12-13H2,1-3H3,(H2,43,47)/t22-,32-/m1/s1.

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

[(2S)-2-[(4R)-2-amino-4-[4-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 1-(trifluoromethyl)cyclopropane-1-carboxylate has a molecular weight of 788.10 g/mol, XLogP of 7.07, 11 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-[4-(difluoromethyl)-1,2,4-triazol-3-yl]-2-fluorophenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] 1-(trifluoromethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 138552005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).