amino 3-fluoro-5-[2-[5-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]benzoate

C25H17F7N2O3 — CID 163487252

About amino 3-fluoro-5-[2-[5-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]benzoate

amino 3-fluoro-5-[2-[5-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]benzoate (PubChem CID 163487252) has the molecular formula C25H17F7N2O3 and a molecular weight of 526.41 g/mol. Its IUPAC name is amino 3-fluoro-5-[2-[5-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]benzoate.

Molecular Properties

• Compound Name: amino 3-fluoro-5-[2-[5-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]benzoate
• PubChem CID: 163487252
• Molecular Formula: C25H17F7N2O3
• Molecular Weight: 526.41 g/mol
• Exact Mass: 526.11
• IUPAC Name: amino 3-fluoro-5-[2-[5-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]benzoate
• SMILES: NOC(=O)c1cc(F)cc(C2=C(c3cc(C(F)(F)F)cnc3OCc3c(F)cc(F)cc3F)CCC2)c1
• InChI: InChI=1S/C25H17F7N2O3/c26-15-5-12(4-13(6-15)24(35)37-33)17-2-1-3-18(17)19-7-14(25(30,31)32)10-34-23(19)36-11-20-21(28)8-16(27)9-22(20)29/h4-10H,1-3,11,33H2
• InChIKey: XOTHTHNDXCWNOC-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 74.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.41
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of amino 3-fluoro-5-[2-[5-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]benzoate?

The IUPAC name of amino 3-fluoro-5-[2-[5-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]benzoate (CID 163487252) is amino 3-fluoro-5-[2-[5-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]benzoate.

What is the SMILES notation for amino 3-fluoro-5-[2-[5-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]benzoate?

The canonical SMILES for amino 3-fluoro-5-[2-[5-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]benzoate is NOC(=O)c1cc(F)cc(C2=C(c3cc(C(F)(F)F)cnc3OCc3c(F)cc(F)cc3F)CCC2)c1.

What is the InChIKey of amino 3-fluoro-5-[2-[5-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]benzoate?

The InChIKey is XOTHTHNDXCWNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F7N2O3/c26-15-5-12(4-13(6-15)24(35)37-33)17-2-1-3-18(17)19-7-14(25(30,31)32)10-34-23(19)36-11-20-21(28)8-16(27)9-22(20)29/h4-10H,1-3,11,33H2.

What are the key properties of amino 3-fluoro-5-[2-[5-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]benzoate?

amino 3-fluoro-5-[2-[5-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]benzoate has a molecular weight of 526.41 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for amino 3-fluoro-5-[2-[5-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]benzoate is sourced from PubChem (CID 163487252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).