3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid

C32H29F3N4O6 — CID 70012061

About 3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid

3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid (PubChem CID 70012061) has the molecular formula C32H29F3N4O6 and a molecular weight of 622.60 g/mol. Its IUPAC name is 3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid
• PubChem CID: 70012061
• Molecular Formula: C32H29F3N4O6
• Molecular Weight: 622.60 g/mol
• Exact Mass: 622.20
• IUPAC Name: 3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid
• SMILES: O=C(O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1ccc(-c2cccc3ccccc23)cc1OC(=O)C(F)(F)F
• InChI: InChI=1S/C32H29F3N4O6/c33-32(34,35)31(44)45-26-17-21(23-10-5-8-20-7-1-2-9-22(20)23)13-14-24(26)25(18-30(42)43)39-29(41)19-38-28(40)12-6-16-37-27-11-3-4-15-36-27/h1-5,7-11,13-15,17,25H,6,12,16,18-19H2,(H,36,37)(H,38,40)(H,39,41)(H,42,43)
• InChIKey: BDQAKBNGGCIWQH-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 146.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.60
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid?

The IUPAC name of 3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid (CID 70012061) is 3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid?

The canonical SMILES for 3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid is O=C(O)CC(NC(=O)CNC(=O)CCCNc1ccccn1)c1ccc(-c2cccc3ccccc23)cc1OC(=O)C(F)(F)F.

What is the InChIKey of 3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid?

The InChIKey is BDQAKBNGGCIWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N4O6/c33-32(34,35)31(44)45-26-17-21(23-10-5-8-20-7-1-2-9-22(20)23)13-14-24(26)25(18-30(42)43)39-29(41)19-38-28(40)12-6-16-37-27-11-3-4-15-36-27/h1-5,7-11,13-15,17,25H,6,12,16,18-19H2,(H,36,37)(H,38,40)(H,39,41)(H,42,43).

What are the key properties of 3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid?

3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid has a molecular weight of 622.60 g/mol, XLogP of 5.01, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-naphthalen-1-yl-2-(2,2,2-trifluoroacetyl)oxyphenyl]-3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]propanoic acid is sourced from PubChem (CID 70012061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).