(2S)-N-(3-aminopropyl)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide

C27H32F5N5O2 — CID 71096258

About (2S)-N-(3-aminopropyl)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide

(2S)-N-(3-aminopropyl)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide (PubChem CID 71096258) has the molecular formula C27H32F5N5O2 and a molecular weight of 553.58 g/mol. Its IUPAC name is (2S)-N-(3-aminopropyl)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide.

Molecular Properties

• Compound Name: (2S)-N-(3-aminopropyl)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide
• PubChem CID: 71096258
• Molecular Formula: C27H32F5N5O2
• Molecular Weight: 553.58 g/mol
• Exact Mass: 553.25
• IUPAC Name: (2S)-N-(3-aminopropyl)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide
• SMILES: C[C@H](O)C(=O)N(CCCN)[C@@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(C(F)(F)F)c1)C(C)(C)C
• InChI: InChI=1S/C27H32F5N5O2/c1-16(38)25(39)36(12-6-11-33)22(26(2,3)4)24-34-23(20-14-19(28)9-10-21(20)29)35-37(24)15-17-7-5-8-18(13-17)27(30,31)32/h5,7-10,13-14,16,22,38H,6,11-12,15,33H2,1-4H3/t16-,22-/m0/s1
• InChIKey: XLOSUBHUSQRNNI-AOMKIAJQSA-N
• XLogP: 4.94
• TPSA: 97.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.58
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-N-(3-aminopropyl)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide (CID 71096258) is (2S)-N-(3-aminopropyl)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide.

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

The canonical SMILES for (2S)-N-(3-aminopropyl)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide is C[C@H](O)C(=O)N(CCCN)[C@@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(C(F)(F)F)c1)C(C)(C)C.

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

The InChIKey is XLOSUBHUSQRNNI-AOMKIAJQSA-N. The full InChI is InChI=1S/C27H32F5N5O2/c1-16(38)25(39)36(12-6-11-33)22(26(2,3)4)24-34-23(20-14-19(28)9-10-21(20)29)35-37(24)15-17-7-5-8-18(13-17)27(30,31)32/h5,7-10,13-14,16,22,38H,6,11-12,15,33H2,1-4H3/t16-,22-/m0/s1.

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

(2S)-N-(3-aminopropyl)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide has a molecular weight of 553.58 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3-aminopropyl)-N-[(1R)-1-[5-(2,5-difluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide is sourced from PubChem (CID 71096258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).