(2S)-N-[(3R)-3-amino-4,4-difluorobutyl]-N-[1-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide

C28H35F4N5O2 — CID 24955370

About (2S)-N-[(3R)-3-amino-4,4-difluorobutyl]-N-[1-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide

(2S)-N-[(3R)-3-amino-4,4-difluorobutyl]-N-[1-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide (PubChem CID 24955370) has the molecular formula C28H35F4N5O2 and a molecular weight of 549.61 g/mol. Its IUPAC name is (2S)-N-[(3R)-3-amino-4,4-difluorobutyl]-N-[1-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3R)-3-amino-4,4-difluorobutyl]-N-[1-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide
• PubChem CID: 24955370
• Molecular Formula: C28H35F4N5O2
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.27
• IUPAC Name: (2S)-N-[(3R)-3-amino-4,4-difluorobutyl]-N-[1-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide
• SMILES: Cc1cccc(Cn2nc(-c3cc(F)ccc3F)nc2C(N(CC[C@@H](N)C(F)F)C(=O)[C@H](C)O)C(C)(C)C)c1
• InChI: InChI=1S/C28H35F4N5O2/c1-16-7-6-8-18(13-16)15-37-26(34-25(35-37)20-14-19(29)9-10-21(20)30)23(28(3,4)5)36(27(39)17(2)38)12-11-22(33)24(31)32/h6-10,13-14,17,22-24,38H,11-12,15,33H2,1-5H3/t17-,22+,23?/m0/s1
• InChIKey: PLDLLMYORUZPHR-IRXMKASPSA-N
• XLogP: 4.86
• TPSA: 97.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R)-3-amino-4,4-difluorobutyl]-N-[1-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide?

The IUPAC name of (2S)-N-[(3R)-3-amino-4,4-difluorobutyl]-N-[1-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide (CID 24955370) is (2S)-N-[(3R)-3-amino-4,4-difluorobutyl]-N-[1-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide.

What is the SMILES notation for (2S)-N-[(3R)-3-amino-4,4-difluorobutyl]-N-[1-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide?

The canonical SMILES for (2S)-N-[(3R)-3-amino-4,4-difluorobutyl]-N-[1-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide is Cc1cccc(Cn2nc(-c3cc(F)ccc3F)nc2C(N(CC[C@@H](N)C(F)F)C(=O)[C@H](C)O)C(C)(C)C)c1.

What is the InChIKey of (2S)-N-[(3R)-3-amino-4,4-difluorobutyl]-N-[1-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide?

The InChIKey is PLDLLMYORUZPHR-IRXMKASPSA-N. The full InChI is InChI=1S/C28H35F4N5O2/c1-16-7-6-8-18(13-16)15-37-26(34-25(35-37)20-14-19(29)9-10-21(20)30)23(28(3,4)5)36(27(39)17(2)38)12-11-22(33)24(31)32/h6-10,13-14,17,22-24,38H,11-12,15,33H2,1-5H3/t17-,22+,23?/m0/s1.

What are the key properties of (2S)-N-[(3R)-3-amino-4,4-difluorobutyl]-N-[1-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide?

(2S)-N-[(3R)-3-amino-4,4-difluorobutyl]-N-[1-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide has a molecular weight of 549.61 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3R)-3-amino-4,4-difluorobutyl]-N-[1-[5-(2,5-difluorophenyl)-2-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide is sourced from PubChem (CID 24955370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).