[(2S)-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-2-methylidene-5-oxoimidazolidin-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

C35H34F8N8O3 — CID 158833628

About [(2S)-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-2-methylidene-5-oxoimidazolidin-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

[(2S)-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-2-methylidene-5-oxoimidazolidin-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 158833628) has the molecular formula C35H34F8N8O3 and a molecular weight of 766.69 g/mol. Its IUPAC name is [(2S)-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-2-methylidene-5-oxoimidazolidin-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-2-methylidene-5-oxoimidazolidin-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 158833628
• Molecular Formula: C35H34F8N8O3
• Molecular Weight: 766.69 g/mol
• Exact Mass: 766.26
• IUPAC Name: [(2S)-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-2-methylidene-5-oxoimidazolidin-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: C=C1N[C@](CC(C)(C)C)(c2ccc(-c3cnn(C(F)F)c3)cc2)C(=O)N1[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(F)c(-n2ncnc2C(F)F)c1
• InChI: InChI=1S/C35H34F8N8O3/c1-19-47-34(17-32(2,3)4,23-8-5-20(6-9-23)22-14-45-49(15-22)30(39)40)29(52)50(19)26(16-54-31(53)48-33(11-12-33)35(41,42)43)21-7-10-24(36)25(13-21)51-28(27(37)38)44-18-46-51/h5-10,13-15,18,26-27,30,47H,1,11-12,16-17H2,2-4H3,(H,48,53)/t26-,34-/m1/s1
• InChIKey: VMZLLNSOWUPXQK-OOXUFLSTSA-N
• XLogP: 7.70
• TPSA: 119.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.69
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-2-methylidene-5-oxoimidazolidin-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The IUPAC name of [(2S)-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-2-methylidene-5-oxoimidazolidin-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 158833628) is [(2S)-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-2-methylidene-5-oxoimidazolidin-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

What is the SMILES notation for [(2S)-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-2-methylidene-5-oxoimidazolidin-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The canonical SMILES for [(2S)-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-2-methylidene-5-oxoimidazolidin-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is C=C1N[C@](CC(C)(C)C)(c2ccc(-c3cnn(C(F)F)c3)cc2)C(=O)N1[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(F)c(-n2ncnc2C(F)F)c1.

What is the InChIKey of [(2S)-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-2-methylidene-5-oxoimidazolidin-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The InChIKey is VMZLLNSOWUPXQK-OOXUFLSTSA-N. The full InChI is InChI=1S/C35H34F8N8O3/c1-19-47-34(17-32(2,3)4,23-8-5-20(6-9-23)22-14-45-49(15-22)30(39)40)29(52)50(19)26(16-54-31(53)48-33(11-12-33)35(41,42)43)21-7-10-24(36)25(13-21)51-28(27(37)38)44-18-46-51/h5-10,13-15,18,26-27,30,47H,1,11-12,16-17H2,2-4H3,(H,48,53)/t26-,34-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-2-methylidene-5-oxoimidazolidin-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

[(2S)-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-2-methylidene-5-oxoimidazolidin-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 766.69 g/mol, XLogP of 7.70, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-2-methylidene-5-oxoimidazolidin-1-yl]-2-[3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]-4-fluorophenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 158833628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).