[[2,6-bis(cyclopropylmethoxy)-3-(1,2,4-triazol-4-yl)benzoyl]-[(3-fluoro-4-methoxyphenyl)methyl]amino] 2,2,2-trifluoroacetate

C27H26F4N4O6 — CID 169102721

About [[2,6-bis(cyclopropylmethoxy)-3-(1,2,4-triazol-4-yl)benzoyl]-[(3-fluoro-4-methoxyphenyl)methyl]amino] 2,2,2-trifluoroacetate

[[2,6-bis(cyclopropylmethoxy)-3-(1,2,4-triazol-4-yl)benzoyl]-[(3-fluoro-4-methoxyphenyl)methyl]amino] 2,2,2-trifluoroacetate (PubChem CID 169102721) has the molecular formula C27H26F4N4O6 and a molecular weight of 578.52 g/mol. Its IUPAC name is [[2,6-bis(cyclopropylmethoxy)-3-(1,2,4-triazol-4-yl)benzoyl]-[(3-fluoro-4-methoxyphenyl)methyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[2,6-bis(cyclopropylmethoxy)-3-(1,2,4-triazol-4-yl)benzoyl]-[(3-fluoro-4-methoxyphenyl)methyl]amino] 2,2,2-trifluoroacetate
• PubChem CID: 169102721
• Molecular Formula: C27H26F4N4O6
• Molecular Weight: 578.52 g/mol
• Exact Mass: 578.18
• IUPAC Name: [[2,6-bis(cyclopropylmethoxy)-3-(1,2,4-triazol-4-yl)benzoyl]-[(3-fluoro-4-methoxyphenyl)methyl]amino] 2,2,2-trifluoroacetate
• SMILES: COc1ccc(CN(OC(=O)C(F)(F)F)C(=O)c2c(OCC3CC3)ccc(-n3cnnc3)c2OCC2CC2)cc1F
• InChI: InChI=1S/C27H26F4N4O6/c1-38-21-8-6-18(10-19(21)28)11-35(41-26(37)27(29,30)31)25(36)23-22(39-12-16-2-3-16)9-7-20(34-14-32-33-15-34)24(23)40-13-17-4-5-17/h6-10,14-17H,2-5,11-13H2,1H3
• InChIKey: XTHYPGQLEYCHOG-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 105.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.52
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2,6-bis(cyclopropylmethoxy)-3-(1,2,4-triazol-4-yl)benzoyl]-[(3-fluoro-4-methoxyphenyl)methyl]amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[2,6-bis(cyclopropylmethoxy)-3-(1,2,4-triazol-4-yl)benzoyl]-[(3-fluoro-4-methoxyphenyl)methyl]amino] 2,2,2-trifluoroacetate (CID 169102721) is [[2,6-bis(cyclopropylmethoxy)-3-(1,2,4-triazol-4-yl)benzoyl]-[(3-fluoro-4-methoxyphenyl)methyl]amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[2,6-bis(cyclopropylmethoxy)-3-(1,2,4-triazol-4-yl)benzoyl]-[(3-fluoro-4-methoxyphenyl)methyl]amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[2,6-bis(cyclopropylmethoxy)-3-(1,2,4-triazol-4-yl)benzoyl]-[(3-fluoro-4-methoxyphenyl)methyl]amino] 2,2,2-trifluoroacetate is COc1ccc(CN(OC(=O)C(F)(F)F)C(=O)c2c(OCC3CC3)ccc(-n3cnnc3)c2OCC2CC2)cc1F.

What is the InChIKey of [[2,6-bis(cyclopropylmethoxy)-3-(1,2,4-triazol-4-yl)benzoyl]-[(3-fluoro-4-methoxyphenyl)methyl]amino] 2,2,2-trifluoroacetate?

The InChIKey is XTHYPGQLEYCHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O6/c1-38-21-8-6-18(10-19(21)28)11-35(41-26(37)27(29,30)31)25(36)23-22(39-12-16-2-3-16)9-7-20(34-14-32-33-15-34)24(23)40-13-17-4-5-17/h6-10,14-17H,2-5,11-13H2,1H3.

What are the key properties of [[2,6-bis(cyclopropylmethoxy)-3-(1,2,4-triazol-4-yl)benzoyl]-[(3-fluoro-4-methoxyphenyl)methyl]amino] 2,2,2-trifluoroacetate?

[[2,6-bis(cyclopropylmethoxy)-3-(1,2,4-triazol-4-yl)benzoyl]-[(3-fluoro-4-methoxyphenyl)methyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 578.52 g/mol, XLogP of 4.66, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[2,6-bis(cyclopropylmethoxy)-3-(1,2,4-triazol-4-yl)benzoyl]-[(3-fluoro-4-methoxyphenyl)methyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 169102721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).