[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

C36H37ClF8N10O3 — CID 138552283

About [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 138552283) has the molecular formula C36H37ClF8N10O3 and a molecular weight of 845.20 g/mol. Its IUPAC name is [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 138552283
• Molecular Formula: C36H37ClF8N10O3
• Molecular Weight: 845.20 g/mol
• Exact Mass: 844.26
• IUPAC Name: [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: CC(CC(C)(C)C(F)(F)F)(/N=C(\N)N(C=O)[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-n2ncnc2C(F)F)c1)c1ccc(-c2cnn(C3CC3)n2)cc1
• InChI: InChI=1S/C36H37ClF8N10O3/c1-32(2,35(40,41)42)17-33(3,22-7-4-20(5-8-22)25-15-48-55(52-25)23-9-10-23)50-30(46)53(19-56)27(16-58-31(57)51-34(12-13-34)36(43,44)45)21-6-11-24(37)26(14-21)54-29(28(38)39)47-18-49-54/h4-8,11,14-15,18-19,23,27-28H,9-10,12-13,16-17H2,1-3H3,(H2,46,50)(H,51,57)/t27-,33?/m1/s1
• InChIKey: CNAKZQBYFYGFGE-KOBZZRQBSA-N
• XLogP: 7.98
• TPSA: 158.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.20
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The IUPAC name of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 138552283) is [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

What is the SMILES notation for [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The canonical SMILES for [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is CC(CC(C)(C)C(F)(F)F)(/N=C(\N)N(C=O)[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-n2ncnc2C(F)F)c1)c1ccc(-c2cnn(C3CC3)n2)cc1.

What is the InChIKey of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The InChIKey is CNAKZQBYFYGFGE-KOBZZRQBSA-N. The full InChI is InChI=1S/C36H37ClF8N10O3/c1-32(2,35(40,41)42)17-33(3,22-7-4-20(5-8-22)25-15-48-55(52-25)23-9-10-23)50-30(46)53(19-56)27(16-58-31(57)51-34(12-13-34)36(43,44)45)21-6-11-24(37)26(14-21)54-29(28(38)39)47-18-49-54/h4-8,11,14-15,18-19,23,27-28H,9-10,12-13,16-17H2,1-3H3,(H2,46,50)(H,51,57)/t27-,33?/m1/s1.

What are the key properties of [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

[(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 845.20 g/mol, XLogP of 7.98, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[[N'-[2-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5,5,5-trifluoro-4,4-dimethylpentan-2-yl]carbamimidoyl]-formylamino]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 138552283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).