(2R)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methylpropanamide

C34H33ClF8N10O2 — CID 139305328

About (2R)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methylpropanamide

(2R)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methylpropanamide (PubChem CID 139305328) has the molecular formula C34H33ClF8N10O2 and a molecular weight of 801.14 g/mol. Its IUPAC name is (2R)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methylpropanamide
• PubChem CID: 139305328
• Molecular Formula: C34H33ClF8N10O2
• Molecular Weight: 801.14 g/mol
• Exact Mass: 800.23
• IUPAC Name: (2R)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methylpropanamide
• SMILES: C[C@H](C(=O)NC[C@H](c1ccc(Cl)c(-n2ncnc2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)C(F)(F)F)(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C1N)C(F)(F)F
• InChI: InChI=1S/C34H33ClF8N10O2/c1-17(33(38,39)40)28(54)45-14-25(19-6-11-22(35)24(12-19)52-27(26(36)37)46-16-48-52)51-29(55)32(49-30(51)44,15-31(2,3)34(41,42)43)20-7-4-18(5-8-20)23-13-47-53(50-23)21-9-10-21/h4-8,11-13,16-17,21,25-26H,9-10,14-15H2,1-3H3,(H2,44,49)(H,45,54)/t17-,25-,32-/m1/s1
• InChIKey: YRJUUGOXNJTWQU-AQSYGFFKSA-N
• XLogP: 6.84
• TPSA: 149.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.14
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methylpropanamide?

The IUPAC name of (2R)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methylpropanamide (CID 139305328) is (2R)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methylpropanamide.

What is the SMILES notation for (2R)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methylpropanamide?

The canonical SMILES for (2R)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methylpropanamide is C[C@H](C(=O)NC[C@H](c1ccc(Cl)c(-n2ncnc2C(F)F)c1)N1C(=O)[C@@](CC(C)(C)C(F)(F)F)(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C1N)C(F)(F)F.

What is the InChIKey of (2R)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methylpropanamide?

The InChIKey is YRJUUGOXNJTWQU-AQSYGFFKSA-N. The full InChI is InChI=1S/C34H33ClF8N10O2/c1-17(33(38,39)40)28(54)45-14-25(19-6-11-22(35)24(12-19)52-27(26(36)37)46-16-48-52)51-29(55)32(49-30(51)44,15-31(2,3)34(41,42)43)20-7-4-18(5-8-20)23-13-47-53(50-23)21-9-10-21/h4-8,11-13,16-17,21,25-26H,9-10,14-15H2,1-3H3,(H2,44,49)(H,45,54)/t17-,25-,32-/m1/s1.

What are the key properties of (2R)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methylpropanamide?

(2R)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methylpropanamide has a molecular weight of 801.14 g/mol, XLogP of 6.84, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methylpropanamide is sourced from PubChem (CID 139305328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).