[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]carbamimidoyl]-methylamino]ethyl] N-ethylcarbamate;2,2-dimethylpropane

C33H40ClF4N9O3 — CID 142559390

About [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]carbamimidoyl]-methylamino]ethyl] N-ethylcarbamate;2,2-dimethylpropane

[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]carbamimidoyl]-methylamino]ethyl] N-ethylcarbamate;2,2-dimethylpropane (PubChem CID 142559390) has the molecular formula C33H40ClF4N9O3 and a molecular weight of 722.19 g/mol. Its IUPAC name is [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]carbamimidoyl]-methylamino]ethyl] N-ethylcarbamate;2,2-dimethylpropane.

Molecular Properties

• Compound Name: [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]carbamimidoyl]-methylamino]ethyl] N-ethylcarbamate;2,2-dimethylpropane
• PubChem CID: 142559390
• Molecular Formula: C33H40ClF4N9O3
• Molecular Weight: 722.19 g/mol
• Exact Mass: 721.29
• IUPAC Name: [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]carbamimidoyl]-methylamino]ethyl] N-ethylcarbamate;2,2-dimethylpropane
• SMILES: CC(C)(C)C.CCNC(=O)OCC(c1ccc(Cl)c(-n2ncnc2C(F)F)c1)N(C)/C(N)=N/C(C=O)c1ccc(-c2cnn(C(F)F)c2)cc1
• InChI: InChI=1S/C28H28ClF4N9O3.C5H12/c1-3-35-28(44)45-14-23(18-8-9-20(29)22(10-18)42-25(24(30)31)36-15-38-42)40(2)27(34)39-21(13-43)17-6-4-16(5-7-17)19-11-37-41(12-19)26(32)33;1-5(2,3)4/h4-13,15,21,23-24,26H,3,14H2,1-2H3,(H2,34,39)(H,35,44);1-4H3
• InChIKey: OGKJGZXEXZOAIL-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 145.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.19
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]carbamimidoyl]-methylamino]ethyl] N-ethylcarbamate;2,2-dimethylpropane?

The IUPAC name of [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]carbamimidoyl]-methylamino]ethyl] N-ethylcarbamate;2,2-dimethylpropane (CID 142559390) is [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]carbamimidoyl]-methylamino]ethyl] N-ethylcarbamate;2,2-dimethylpropane.

What is the SMILES notation for [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]carbamimidoyl]-methylamino]ethyl] N-ethylcarbamate;2,2-dimethylpropane?

The canonical SMILES for [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]carbamimidoyl]-methylamino]ethyl] N-ethylcarbamate;2,2-dimethylpropane is CC(C)(C)C.CCNC(=O)OCC(c1ccc(Cl)c(-n2ncnc2C(F)F)c1)N(C)/C(N)=N/C(C=O)c1ccc(-c2cnn(C(F)F)c2)cc1.

What is the InChIKey of [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]carbamimidoyl]-methylamino]ethyl] N-ethylcarbamate;2,2-dimethylpropane?

The InChIKey is OGKJGZXEXZOAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF4N9O3.C5H12/c1-3-35-28(44)45-14-23(18-8-9-20(29)22(10-18)42-25(24(30)31)36-15-38-42)40(2)27(34)39-21(13-43)17-6-4-16(5-7-17)19-11-37-41(12-19)26(32)33;1-5(2,3)4/h4-13,15,21,23-24,26H,3,14H2,1-2H3,(H2,34,39)(H,35,44);1-4H3.

What are the key properties of [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]carbamimidoyl]-methylamino]ethyl] N-ethylcarbamate;2,2-dimethylpropane?

[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]carbamimidoyl]-methylamino]ethyl] N-ethylcarbamate;2,2-dimethylpropane has a molecular weight of 722.19 g/mol, XLogP of 7.14, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[1-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-2-oxoethyl]carbamimidoyl]-methylamino]ethyl] N-ethylcarbamate;2,2-dimethylpropane is sourced from PubChem (CID 142559390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).