[2-[2-amino-4-[4-(4-cyanophenyl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane

C38H40ClF5N8O3 — CID 142559416

About [2-[2-amino-4-[4-(4-cyanophenyl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane

[2-[2-amino-4-[4-(4-cyanophenyl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane (PubChem CID 142559416) has the molecular formula C38H40ClF5N8O3 and a molecular weight of 787.23 g/mol. Its IUPAC name is [2-[2-amino-4-[4-(4-cyanophenyl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane.

Molecular Properties

• Compound Name: [2-[2-amino-4-[4-(4-cyanophenyl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane
• PubChem CID: 142559416
• Molecular Formula: C38H40ClF5N8O3
• Molecular Weight: 787.23 g/mol
• Exact Mass: 786.28
• IUPAC Name: [2-[2-amino-4-[4-(4-cyanophenyl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane
• SMILES: C=N/C=N\N(CC(F)F)c1cc(C(COC(=O)NC2(C(F)(F)F)CC2)N2C(=O)C(c3ccc(-c4ccc(C#N)cc4)cc3)N=C2N)ccc1Cl.CC(C)(C)C
• InChI: InChI=1S/C33H28ClF5N8O3.C5H12/c1-42-18-43-46(16-27(35)36)25-14-23(10-11-24(25)34)26(17-50-31(49)45-32(12-13-32)33(37,38)39)47-29(48)28(44-30(47)41)22-8-6-21(7-9-22)20-4-2-19(15-40)3-5-20;1-5(2,3)4/h2-11,14,18,26-28H,1,12-13,16-17H2,(H2,41,44)(H,45,49);1-4H3/b43-18-
• InChIKey: MTWUSANZRPPKRA-AOTHGLMPSA-N
• XLogP: 8.41
• TPSA: 148.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.23
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-4-[4-(4-cyanophenyl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane?

The IUPAC name of [2-[2-amino-4-[4-(4-cyanophenyl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane (CID 142559416) is [2-[2-amino-4-[4-(4-cyanophenyl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane.

What is the SMILES notation for [2-[2-amino-4-[4-(4-cyanophenyl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane?

The canonical SMILES for [2-[2-amino-4-[4-(4-cyanophenyl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane is C=N/C=N\N(CC(F)F)c1cc(C(COC(=O)NC2(C(F)(F)F)CC2)N2C(=O)C(c3ccc(-c4ccc(C#N)cc4)cc3)N=C2N)ccc1Cl.CC(C)(C)C.

What is the InChIKey of [2-[2-amino-4-[4-(4-cyanophenyl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane?

The InChIKey is MTWUSANZRPPKRA-AOTHGLMPSA-N. The full InChI is InChI=1S/C33H28ClF5N8O3.C5H12/c1-42-18-43-46(16-27(35)36)25-14-23(10-11-24(25)34)26(17-50-31(49)45-32(12-13-32)33(37,38)39)47-29(48)28(44-30(47)41)22-8-6-21(7-9-22)20-4-2-19(15-40)3-5-20;1-5(2,3)4/h2-11,14,18,26-28H,1,12-13,16-17H2,(H2,41,44)(H,45,49);1-4H3/b43-18-;.

What are the key properties of [2-[2-amino-4-[4-(4-cyanophenyl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane?

[2-[2-amino-4-[4-(4-cyanophenyl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane has a molecular weight of 787.23 g/mol, XLogP of 8.41, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-amino-4-[4-(4-cyanophenyl)phenyl]-5-oxo-4H-imidazol-1-yl]-2-[4-chloro-3-[2,2-difluoroethyl-[(Z)-(methylideneamino)methylideneamino]amino]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate;2,2-dimethylpropane is sourced from PubChem (CID 142559416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).