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-trifluoropropanamide

C33H31ClF8N10O2 — CID 138552448

About 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-trifluoropropanamide

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-trifluoropropanamide (PubChem CID 138552448) has the molecular formula C33H31ClF8N10O2 and a molecular weight of 787.12 g/mol. Its IUPAC name is 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-trifluoropropanamide.

Molecular Properties

• Compound Name: 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-trifluoropropanamide
• PubChem CID: 138552448
• Molecular Formula: C33H31ClF8N10O2
• Molecular Weight: 787.12 g/mol
• Exact Mass: 786.22
• IUPAC Name: 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-trifluoropropanamide
• SMILES: CC(C)(C[C@]1(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C(N)N([C@H](CNC(=O)CC(F)(F)F)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O)C(F)(F)F
• InChI: InChI=1S/C33H31ClF8N10O2/c1-30(2,33(40,41)42)15-31(19-6-3-17(4-7-19)22-13-46-52(49-22)20-8-9-20)28(54)50(29(43)48-31)24(14-44-25(53)12-32(37,38)39)18-5-10-21(34)23(11-18)51-27(26(35)36)45-16-47-51/h3-7,10-11,13,16,20,24,26H,8-9,12,14-15H2,1-2H3,(H2,43,48)(H,44,53)/t24-,31-/m1/s1
• InChIKey: YOUMQFHCKGVIOK-WBBHLRKXSA-N
• XLogP: 6.59
• TPSA: 149.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.12
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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-trifluoropropanamide?

The IUPAC name of 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-trifluoropropanamide (CID 138552448) is 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-trifluoropropanamide.

What is the SMILES notation for 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-trifluoropropanamide?

The canonical SMILES for 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-trifluoropropanamide is CC(C)(C[C@]1(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C(N)N([C@H](CNC(=O)CC(F)(F)F)c2ccc(Cl)c(-n3ncnc3C(F)F)c2)C1=O)C(F)(F)F.

What is the InChIKey of 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-trifluoropropanamide?

The InChIKey is YOUMQFHCKGVIOK-WBBHLRKXSA-N. The full InChI is InChI=1S/C33H31ClF8N10O2/c1-30(2,33(40,41)42)15-31(19-6-3-17(4-7-19)22-13-46-52(49-22)20-8-9-20)28(54)50(29(43)48-31)24(14-44-25(53)12-32(37,38)39)18-5-10-21(34)23(11-18)51-27(26(35)36)45-16-47-51/h3-7,10-11,13,16,20,24,26H,8-9,12,14-15H2,1-2H3,(H2,43,48)(H,44,53)/t24-,31-/m1/s1.

What are the key properties of 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-trifluoropropanamide?

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-trifluoropropanamide has a molecular weight of 787.12 g/mol, XLogP of 6.59, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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-trifluoropropanamide is sourced from PubChem (CID 138552448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).