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

C26H27F5N4O2 — CID 11226200

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

(2S)-2-[[(1S)-1-[4-[4-(2-amino-2-oxoethyl)-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide (PubChem CID 11226200) has the molecular formula C26H27F5N4O2 and a molecular weight of 522.52 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-[4-[4-(2-amino-2-oxoethyl)-2-fluorophenyl]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-2-oxoethyl)-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide
• PubChem CID: 11226200
• Molecular Formula: C26H27F5N4O2
• Molecular Weight: 522.52 g/mol
• Exact Mass: 522.21
• IUPAC Name: (2S)-2-[[(1S)-1-[4-[4-(2-amino-2-oxoethyl)-2-fluorophenyl]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(CC(N)=O)cc2F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
• InChI: InChI=1S/C26H27F5N4O2/c1-24(2,28)13-20(23(37)35-25(14-32)9-10-25)34-22(26(29,30)31)17-6-4-16(5-7-17)18-8-3-15(11-19(18)27)12-21(33)36/h3-8,11,20,22,34H,9-10,12-13H2,1-2H3,(H2,33,36)(H,35,37)/t20-,22-/m0/s1
• InChIKey: INFFNARMKCYRHJ-UNMCSNQZSA-N
• XLogP: 4.39
• TPSA: 108.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.52
LogP ≤ 5	4.39
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-2-oxoethyl)-2-fluorophenyl]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-2-oxoethyl)-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide (CID 11226200) is (2S)-2-[[(1S)-1-[4-[4-(2-amino-2-oxoethyl)-2-fluorophenyl]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-2-oxoethyl)-2-fluorophenyl]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-2-oxoethyl)-2-fluorophenyl]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(CC(N)=O)cc2F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1.

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

The InChIKey is INFFNARMKCYRHJ-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H27F5N4O2/c1-24(2,28)13-20(23(37)35-25(14-32)9-10-25)34-22(26(29,30)31)17-6-4-16(5-7-17)18-8-3-15(11-19(18)27)12-21(33)36/h3-8,11,20,22,34H,9-10,12-13H2,1-2H3,(H2,33,36)(H,35,37)/t20-,22-/m0/s1.

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

(2S)-2-[[(1S)-1-[4-[4-(2-amino-2-oxoethyl)-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide has a molecular weight of 522.52 g/mol, XLogP of 4.39, 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-2-oxoethyl)-2-fluorophenyl]phenyl]-2,2,2-trifluoroethyl]amino]-N-(1-cyanocyclopropyl)-4-fluoro-4-methylpentanamide is sourced from PubChem (CID 11226200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).