[(2S)-2-[(4R)-2-amino-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

C₃₀H₂₂ClF₈N₉O₃ — CID 155110385

About [(2S)-2-[(4R)-2-amino-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate

[(2S)-2-[(4R)-2-amino-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (PubChem CID 155110385) has the molecular formula C₃₀H₂₂ClF₈N₉O₃ and a molecular weight of 744.00 g/mol. Its IUPAC name is [(2S)-2-[(4R)-2-amino-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-2-[(4R)-2-amino-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• PubChem CID: 155110385
• Molecular Formula: C₃₀H₂₂ClF₈N₉O₃
• Molecular Weight: 744.00 g/mol
• Exact Mass: 743.14
• IUPAC Name: [(2S)-2-[(4R)-2-amino-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
• SMILES: NC1=N[C@H](c2ccc(-c3cnc(C(F)(F)F)nc3)cc2)C(=O)N1[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-c2ncnn2C(F)F)c1
• InChI: InChI=1S/C30H22ClF8N9O3/c31-19-6-5-16(9-18(19)22-43-13-44-48(22)25(32)33)20(12-51-27(50)46-28(7-8-28)30(37,38)39)47-23(49)21(45-26(47)40)15-3-1-14(2-4-15)17-10-41-24(42-11-17)29(34,35)36/h1-6,9-11,13,20-21,25H,7-8,12H2,(H2,40,45)(H,46,50)/t20-,21-/m1/s1
• InChIKey: QCOSUZYMZFAURJ-NHCUHLMSSA-N
• XLogP: 6.23
• TPSA: 153.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.00
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4R)-2-amino-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The IUPAC name of [(2S)-2-[(4R)-2-amino-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate (CID 155110385) is [(2S)-2-[(4R)-2-amino-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate.

What is the SMILES notation for [(2S)-2-[(4R)-2-amino-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The canonical SMILES for [(2S)-2-[(4R)-2-amino-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is NC1=N[C@H](c2ccc(-c3cnc(C(F)(F)F)nc3)cc2)C(=O)N1[C@H](COC(=O)NC1(C(F)(F)F)CC1)c1ccc(Cl)c(-c2ncnn2C(F)F)c1.

What is the InChIKey of [(2S)-2-[(4R)-2-amino-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

The InChIKey is QCOSUZYMZFAURJ-NHCUHLMSSA-N. The full InChI is InChI=1S/C30H22ClF8N9O3/c31-19-6-5-16(9-18(19)22-43-13-44-48(22)25(32)33)20(12-51-27(50)46-28(7-8-28)30(37,38)39)47-23(49)21(45-26(47)40)15-3-1-14(2-4-15)17-10-41-24(42-11-17)29(34,35)36/h1-6,9-11,13,20-21,25H,7-8,12H2,(H2,40,45)(H,46,50)/t20-,21-/m1/s1.

What are the key properties of [(2S)-2-[(4R)-2-amino-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate?

[(2S)-2-[(4R)-2-amino-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate has a molecular weight of 744.00 g/mol, XLogP of 6.23, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(4R)-2-amino-5-oxo-4-[4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-4H-imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate is sourced from PubChem (CID 155110385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155110385 — identifiers, structure, computed properties (public domain)

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