ethyl 2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-3,3-difluoroazetidine-1-carboxylate

C41H38ClF6N9O5 — CID 175024675

About ethyl 2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-3,3-difluoroazetidine-1-carboxylate

ethyl 2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-3,3-difluoroazetidine-1-carboxylate (PubChem CID 175024675) has the molecular formula C41H38ClF6N9O5 and a molecular weight of 886.25 g/mol. Its IUPAC name is ethyl 2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-3,3-difluoroazetidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-3,3-difluoroazetidine-1-carboxylate
• PubChem CID: 175024675
• Molecular Formula: C41H38ClF6N9O5
• Molecular Weight: 886.25 g/mol
• Exact Mass: 885.26
• IUPAC Name: ethyl 2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-3,3-difluoroazetidine-1-carboxylate
• SMILES: CCOC(=O)N1CC(F)(F)C1(c1ccc(Cl)c(-n2ncnc2C(F)F)c1)N1C(=O)C(CC(C)(C)C)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1NC(=O)OCc1ccccc1
• InChI: InChI=1S/C41H38ClF6N9O5/c1-5-61-37(60)54-22-40(47,48)41(54,28-15-16-29(42)30(17-28)57-32(31(43)44)49-23-51-57)56-33(58)39(21-38(2,3)4,53-35(56)52-36(59)62-20-24-9-7-6-8-10-24)27-13-11-25(12-14-27)26-18-50-55(19-26)34(45)46/h6-19,23,31,34H,5,20-22H2,1-4H3,(H,52,53,59)
• InChIKey: OPZYPCLUZCDTQS-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 149.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.25
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-3,3-difluoroazetidine-1-carboxylate?

The IUPAC name of ethyl 2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-3,3-difluoroazetidine-1-carboxylate (CID 175024675) is ethyl 2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-3,3-difluoroazetidine-1-carboxylate.

What is the SMILES notation for ethyl 2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-3,3-difluoroazetidine-1-carboxylate?

The canonical SMILES for ethyl 2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-3,3-difluoroazetidine-1-carboxylate is CCOC(=O)N1CC(F)(F)C1(c1ccc(Cl)c(-n2ncnc2C(F)F)c1)N1C(=O)C(CC(C)(C)C)(c2ccc(-c3cnn(C(F)F)c3)cc2)N=C1NC(=O)OCc1ccccc1.

What is the InChIKey of ethyl 2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-3,3-difluoroazetidine-1-carboxylate?

The InChIKey is OPZYPCLUZCDTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38ClF6N9O5/c1-5-61-37(60)54-22-40(47,48)41(54,28-15-16-29(42)30(17-28)57-32(31(43)44)49-23-51-57)56-33(58)39(21-38(2,3)4,53-35(56)52-36(59)62-20-24-9-7-6-8-10-24)27-13-11-25(12-14-27)26-18-50-55(19-26)34(45)46/h6-19,23,31,34H,5,20-22H2,1-4H3,(H,52,53,59).

What are the key properties of ethyl 2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-3,3-difluoroazetidine-1-carboxylate?

ethyl 2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-3,3-difluoroazetidine-1-carboxylate has a molecular weight of 886.25 g/mol, XLogP of 8.83, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-3,3-difluoroazetidine-1-carboxylate is sourced from PubChem (CID 175024675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).