(2S)-2-[(S)-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C26H20F4N4O5 — CID 56653730

About (2S)-2-[(S)-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

(2S)-2-[(S)-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56653730) has the molecular formula C26H20F4N4O5 and a molecular weight of 544.46 g/mol. Its IUPAC name is (2S)-2-[(S)-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(S)-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
• PubChem CID: 56653730
• Molecular Formula: C26H20F4N4O5
• Molecular Weight: 544.46 g/mol
• Exact Mass: 544.14
• IUPAC Name: (2S)-2-[(S)-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
• SMILES: O=C(Nc1ccc([C@@H](O)[C@H](CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1ccc(C(F)(F)F)cc1F
• InChI: InChI=1S/C26H20F4N4O5/c27-20-13-15(26(28,29)30)7-10-17(20)23(36)31-16-8-5-14(6-9-16)22(35)19(25(38)39)11-12-34-24(37)18-3-1-2-4-21(18)32-33-34/h1-10,13,19,22,35H,11-12H2,(H,31,36)(H,38,39)/t19-,22+/m0/s1
• InChIKey: ZXAVUHUXNHPBLW-SIKLNZKXSA-N
• XLogP: 4.03
• TPSA: 134.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.46
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?

The IUPAC name of (2S)-2-[(S)-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56653730) is (2S)-2-[(S)-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

What is the SMILES notation for (2S)-2-[(S)-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?

The canonical SMILES for (2S)-2-[(S)-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is O=C(Nc1ccc([C@@H](O)[C@H](CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1ccc(C(F)(F)F)cc1F.

What is the InChIKey of (2S)-2-[(S)-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?

The InChIKey is ZXAVUHUXNHPBLW-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H20F4N4O5/c27-20-13-15(26(28,29)30)7-10-17(20)23(36)31-16-8-5-14(6-9-16)22(35)19(25(38)39)11-12-34-24(37)18-3-1-2-4-21(18)32-33-34/h1-10,13,19,22,35H,11-12H2,(H,31,36)(H,38,39)/t19-,22+/m0/s1.

What are the key properties of (2S)-2-[(S)-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?

(2S)-2-[(S)-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 544.46 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(S)-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56653730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).