[(4R)-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazolidin-2-ylidene]zinc

C34H34ClF5N10O3Zn — CID 142559259

About [(4R)-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazolidin-2-ylidene]zinc

[(4R)-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazolidin-2-ylidene]zinc (PubChem CID 142559259) has the molecular formula C34H34ClF5N10O3Zn and a molecular weight of 826.55 g/mol. Its IUPAC name is [(4R)-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazolidin-2-ylidene]zinc.

Molecular Properties

• Compound Name: [(4R)-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazolidin-2-ylidene]zinc
• PubChem CID: 142559259
• Molecular Formula: C34H34ClF5N10O3Zn
• Molecular Weight: 826.55 g/mol
• Exact Mass: 824.17
• IUPAC Name: [(4R)-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazolidin-2-ylidene]zinc
• SMILES: CC(C)(C)C[C@]1(c2ccc(-c3nnn(C4CC4)n3)cc2)NC(=[Zn])N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O
• InChI: InChI=1S/C34H34ClF5N10O3.Zn/c1-31(2,3)16-33(21-7-4-19(5-8-21)27-45-47-50(46-27)22-9-10-22)29(51)48(18-42-33)25(15-53-30(52)44-32(12-13-32)34(38,39)40)20-6-11-23(35)24(14-20)49-28(26(36)37)41-17-43-49;/h4-8,11,14,17,22,25-26,42H,9-10,12-13,15-16H2,1-3H3,(H,44,52);/t25-,33-;/m1./s1
• InChIKey: RFRWKWATBNJSFS-GWXUPIDHSA-N
• XLogP: 6.11
• TPSA: 144.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.55
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R)-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazolidin-2-ylidene]zinc?

The IUPAC name of [(4R)-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazolidin-2-ylidene]zinc (CID 142559259) is [(4R)-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazolidin-2-ylidene]zinc.

What is the SMILES notation for [(4R)-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazolidin-2-ylidene]zinc?

The canonical SMILES for [(4R)-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazolidin-2-ylidene]zinc is CC(C)(C)C[C@]1(c2ccc(-c3nnn(C4CC4)n3)cc2)NC(=[Zn])N([C@H](COC(=O)NC2(C(F)(F)F)CC2)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O.

What is the InChIKey of [(4R)-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazolidin-2-ylidene]zinc?

The InChIKey is RFRWKWATBNJSFS-GWXUPIDHSA-N. The full InChI is InChI=1S/C34H34ClF5N10O3.Zn/c1-31(2,3)16-33(21-7-4-19(5-8-21)27-45-47-50(46-27)22-9-10-22)29(51)48(18-42-33)25(15-53-30(52)44-32(12-13-32)34(38,39)40)20-6-11-23(35)24(14-20)49-28(26(36)37)41-17-43-49;/h4-8,11,14,17,22,25-26,42H,9-10,12-13,15-16H2,1-3H3,(H,44,52);/t25-,33-;/m1./s1.

What are the key properties of [(4R)-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazolidin-2-ylidene]zinc?

[(4R)-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazolidin-2-ylidene]zinc has a molecular weight of 826.55 g/mol, XLogP of 6.11, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R)-1-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-(2-cyclopropyltetrazol-5-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazolidin-2-ylidene]zinc is sourced from PubChem (CID 142559259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).