[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

C34H33ClF6N8O3S — CID 138552328

About [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 138552328) has the molecular formula C34H33ClF6N8O3S and a molecular weight of 783.20 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 138552328
• Molecular Formula: C34H33ClF6N8O3S
• Molecular Weight: 783.20 g/mol
• Exact Mass: 782.20
• IUPAC Name: [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: Cc1ncsc1-c1ccc([C@@]2(CC(C)(C)C)N=C(N)N([C@H](COC(=O)NC3(C(F)(F)F)CC3)c3ccc(Cl)c(-n4ncnc4C(F)F)c3)C2=O)c(F)c1
• InChI: InChI=1S/C34H33ClF6N8O3S/c1-17-25(53-16-44-17)19-5-7-20(22(36)11-19)33(14-31(2,3)4)28(50)48(29(42)46-33)24(13-52-30(51)47-32(9-10-32)34(39,40)41)18-6-8-21(35)23(12-18)49-27(26(37)38)43-15-45-49/h5-8,11-12,15-16,24,26H,9-10,13-14H2,1-4H3,(H2,42,46)(H,47,51)/t24-,33-/m1/s1
• InChIKey: TYQXZZJFCFIXDL-GJBXTBEHSA-N
• XLogP: 7.78
• TPSA: 140.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.20
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 138552328) is [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is Cc1ncsc1-c1ccc([C@@]2(CC(C)(C)C)N=C(N)N([C@H](COC(=O)NC3(C(F)(F)F)CC3)c3ccc(Cl)c(-n4ncnc4C(F)F)c3)C2=O)c(F)c1.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The InChIKey is TYQXZZJFCFIXDL-GJBXTBEHSA-N. The full InChI is InChI=1S/C34H33ClF6N8O3S/c1-17-25(53-16-44-17)19-5-7-20(22(36)11-19)33(14-31(2,3)4)28(50)48(29(42)46-33)24(13-52-30(51)47-32(9-10-32)34(39,40)41)18-6-8-21(35)23(12-18)49-27(26(37)38)43-15-45-49/h5-8,11-12,15-16,24,26H,9-10,13-14H2,1-4H3,(H2,42,46)(H,47,51)/t24-,33-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

[(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 783.20 g/mol, XLogP of 7.78, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-4-(2,2-dimethylpropyl)-4-[2-fluoro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 138552328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).