(2S)-2-[[(1S)-1-[4-[4-(2-amino-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide

C26H26F6N4O2 — CID 11398597

About (2S)-2-[[(1S)-1-[4-[4-(2-amino-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide

(2S)-2-[[(1S)-1-[4-[4-(2-amino-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide (PubChem CID 11398597) has the molecular formula C26H26F6N4O2 and a molecular weight of 540.51 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[4-[4-(2-amino-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-[4-[4-(2-amino-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide
• PubChem CID: 11398597
• Molecular Formula: C26H26F6N4O2
• Molecular Weight: 540.51 g/mol
• Exact Mass: 540.20
• IUPAC Name: (2S)-2-[[(1S)-1-[4-[4-(2-amino-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide
• SMILES: CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C(F)(F)C(N)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
• InChI: InChI=1S/C26H26F6N4O2/c1-23(2,27)13-19(21(37)36-24(14-33)11-12-24)35-20(26(30,31)32)17-5-3-15(4-6-17)16-7-9-18(10-8-16)25(28,29)22(34)38/h3-10,19-20,35H,11-13H2,1-2H3,(H2,34,38)(H,36,37)/t19-,20-/m0/s1
• InChIKey: TZAODDWGDQKXHF-PMACEKPBSA-N
• XLogP: 4.80
• TPSA: 108.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.51
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-[4-[4-(2-amino-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(1S)-1-[4-[4-(2-amino-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide (CID 11398597) is (2S)-2-[[(1S)-1-[4-[4-(2-amino-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(1S)-1-[4-[4-(2-amino-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(1S)-1-[4-[4-(2-amino-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C(F)(F)C(N)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1.

What is the InChIKey of (2S)-2-[[(1S)-1-[4-[4-(2-amino-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide?

The InChIKey is TZAODDWGDQKXHF-PMACEKPBSA-N. The full InChI is InChI=1S/C26H26F6N4O2/c1-23(2,27)13-19(21(37)36-24(14-33)11-12-24)35-20(26(30,31)32)17-5-3-15(4-6-17)16-7-9-18(10-8-16)25(28,29)22(34)38/h3-10,19-20,35H,11-13H2,1-2H3,(H2,34,38)(H,36,37)/t19-,20-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-[4-[4-(2-amino-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide?

(2S)-2-[[(1S)-1-[4-[4-(2-amino-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide has a molecular weight of 540.51 g/mol, XLogP of 4.80, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-[4-[4-(2-amino-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide is sourced from PubChem (CID 11398597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).