4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-[(1R)-1-naphthalen-2-ylethyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid

C34H26F2N4O3 — CID 176773073

About 4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-[(1R)-1-naphthalen-2-ylethyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-[(1R)-1-naphthalen-2-ylethyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 176773073) has the molecular formula C34H26F2N4O3 and a molecular weight of 576.60 g/mol. Its IUPAC name is 4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-[(1R)-1-naphthalen-2-ylethyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-[(1R)-1-naphthalen-2-ylethyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
• PubChem CID: 176773073
• Molecular Formula: C34H26F2N4O3
• Molecular Weight: 576.60 g/mol
• Exact Mass: 576.20
• IUPAC Name: 4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-[(1R)-1-naphthalen-2-ylethyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2cc(F)ccc2F)cc2nnn([C@H](C)c3ccc4ccccc4c3)c12)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C34H26F2N4O3/c1-19(21-7-10-23(11-8-21)34(42)43)37-33(41)29-16-26(28-18-27(35)13-14-30(28)36)17-31-32(29)40(39-38-31)20(2)24-12-9-22-5-3-4-6-25(22)15-24/h3-20H,1-2H3,(H,37,41)(H,42,43)/t19-,20+/m0/s1
• InChIKey: CAWNSLWGOUFMJC-VQTJNVASSA-N
• XLogP: 7.33
• TPSA: 97.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-[(1R)-1-naphthalen-2-ylethyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-[(1R)-1-naphthalen-2-ylethyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid (CID 176773073) is 4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-[(1R)-1-naphthalen-2-ylethyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-[(1R)-1-naphthalen-2-ylethyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-[(1R)-1-naphthalen-2-ylethyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(-c2cc(F)ccc2F)cc2nnn([C@H](C)c3ccc4ccccc4c3)c12)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-[(1R)-1-naphthalen-2-ylethyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid?

The InChIKey is CAWNSLWGOUFMJC-VQTJNVASSA-N. The full InChI is InChI=1S/C34H26F2N4O3/c1-19(21-7-10-23(11-8-21)34(42)43)37-33(41)29-16-26(28-18-27(35)13-14-30(28)36)17-31-32(29)40(39-38-31)20(2)24-12-9-22-5-3-4-6-25(22)15-24/h3-20H,1-2H3,(H,37,41)(H,42,43)/t19-,20+/m0/s1.

What are the key properties of 4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-[(1R)-1-naphthalen-2-ylethyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid?

4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-[(1R)-1-naphthalen-2-ylethyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 576.60 g/mol, XLogP of 7.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-[(1R)-1-naphthalen-2-ylethyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 176773073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).