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

C34H36ClF5N10O2 — CID 139305451

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

(2S)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methylpropanamide (PubChem CID 139305451) has the molecular formula C34H36ClF5N10O2 and a molecular weight of 747.17 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-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: (2S)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methylpropanamide
• PubChem CID: 139305451
• Molecular Formula: C34H36ClF5N10O2
• Molecular Weight: 747.17 g/mol
• Exact Mass: 746.26
• IUPAC Name: (2S)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-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)(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C1N)C(F)(F)F
• InChI: InChI=1S/C34H36ClF5N10O2/c1-18(34(38,39)40)29(51)42-15-26(20-7-12-23(35)25(13-20)49-28(27(36)37)43-17-45-49)48-30(52)33(46-31(48)41,16-32(2,3)4)21-8-5-19(6-9-21)24-14-44-50(47-24)22-10-11-22/h5-9,12-14,17-18,22,26-27H,10-11,15-16H2,1-4H3,(H2,41,46)(H,42,51)/t18-,26+,33+/m0/s1
• InChIKey: QHCCRWMNOPPJSM-HXSZYZPLSA-N
• XLogP: 6.30
• TPSA: 149.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.17
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-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 (2S)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl]-3,3,3-trifluoro-2-methylpropanamide (CID 139305451) is (2S)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-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 (2S)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-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 (2S)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-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)(c2ccc(-c3cnn(C4CC4)n3)cc2)N=C1N)C(F)(F)F.

What is the InChIKey of (2S)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-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 QHCCRWMNOPPJSM-HXSZYZPLSA-N. The full InChI is InChI=1S/C34H36ClF5N10O2/c1-18(34(38,39)40)29(51)42-15-26(20-7-12-23(35)25(13-20)49-28(27(36)37)43-17-45-49)48-30(52)33(46-31(48)41,16-32(2,3)4)21-8-5-19(6-9-21)24-14-44-50(47-24)22-10-11-22/h5-9,12-14,17-18,22,26-27H,10-11,15-16H2,1-4H3,(H2,41,46)(H,42,51)/t18-,26+,33+/m0/s1.

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

(2S)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-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 747.17 g/mol, XLogP of 6.30, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-2-[(4R)-2-amino-4-[4-(2-cyclopropyltriazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-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 139305451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).