[6-(trifluoromethoxy)-3-pyridinyl] 4-butoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-ethoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-pentoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-propoxybenzoate

C126H126F21N7O28 — CID 173372522

IUPAC[6-(trifluoromethoxy)-3-pyridinyl] 4-butoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-ethoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-pentoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-propoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.CCCCCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.CCCCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.CCCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.CCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.CCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1
InChIInChI=1S/C21H24F3NO4.C20H22F3NO4.C19H20F3NO4.C18H18F3NO4.C17H16F3NO4.C16H14F3NO4.C15H12F3NO4/c1-2-3-4-5-6-7-14-27-17-10-8-16(9-11-17)20(26)28-18-12-13-19(25-15-18)29-21(22,23)24;1-2-3-4-5-6-13-26-16-9-7-15(8-10-16)19(25)27-17-11-12-18(24-14-17)28-20(21,22)23;1-2-3-4-5-12-25-15-8-6-14(7-9-15)18(24)26-16-10-11-17(23-13-16)27-19(20,21)22;1-2-3-4-11-24-14-7-5-13(6-8-14)17(23)25-15-9-10-16(22-12-15)26-18(19,20)21;1-2-3-10-23-13-6-4-12(5-7-13)16(22)24-14-8-9-15(21-11-14)25-17(18,19)20;1-2-9-22-12-5-3-11(4-6-12)15(21)23-13-7-8-14(20-10-13)24-16(17,18)19;1-2-21-11-5-3-10(4-6-11)14(20)22-12-7-8-13(19-9-12)23-15(16,17)18/h8-13,15H,2-7,14H2,1H3;7-12,14H,2-6,13H2,1H3;6-11,13H,2-5,12H2,1H3;5-10,12H,2-4,11H2,1H3;4-9,11H,2-3,10H2,1H3;3-8,10H,2,9H2,1H3;3-9H,2H2,1H3
InChIKeyIQBSWVHJHVOVEH-UHFFFAOYSA-N
MW2585.37 g/mol
LogP33.38
Rot. Bonds56

About [6-(trifluoromethoxy)-3-pyridinyl] 4-butoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-ethoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-pentoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-propoxybenzoate

[6-(trifluoromethoxy)-3-pyridinyl] 4-butoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-ethoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-pentoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-propoxybenzoate (PubChem CID 173372522) has the molecular formula C126H126F21N7O28 and a molecular weight of 2585.37 g/mol. Its IUPAC name is [6-(trifluoromethoxy)-3-pyridinyl] 4-butoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-ethoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-pentoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[6-(trifluoromethoxy)-3-pyridinyl] 4-butoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-ethoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-pentoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-propoxybenzoate
PubChem CID173372522
Molecular FormulaC126H126F21N7O28
Molecular Weight2585.37 g/mol
Exact Mass2583.83
IUPAC Name[6-(trifluoromethoxy)-3-pyridinyl] 4-butoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-ethoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-pentoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-propoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.CCCCCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.CCCCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.CCCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.CCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.CCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1
InChIInChI=1S/C21H24F3NO4.C20H22F3NO4.C19H20F3NO4.C18H18F3NO4.C17H16F3NO4.C16H14F3NO4.C15H12F3NO4/c1-2-3-4-5-6-7-14-27-17-10-8-16(9-11-17)20(26)28-18-12-13-19(25-15-18)29-21(22,23)24;1-2-3-4-5-6-13-26-16-9-7-15(8-10-16)19(25)27-17-11-12-18(24-14-17)28-20(21,22)23;1-2-3-4-5-12-25-15-8-6-14(7-9-15)18(24)26-16-10-11-17(23-13-16)27-19(20,21)22;1-2-3-4-11-24-14-7-5-13(6-8-14)17(23)25-15-9-10-16(22-12-15)26-18(19,20)21;1-2-3-10-23-13-6-4-12(5-7-13)16(22)24-14-8-9-15(21-11-14)25-17(18,19)20;1-2-9-22-12-5-3-11(4-6-12)15(21)23-13-7-8-14(20-10-13)24-16(17,18)19;1-2-21-11-5-3-10(4-6-11)14(20)22-12-7-8-13(19-9-12)23-15(16,17)18/h8-13,15H,2-7,14H2,1H3;7-12,14H,2-6,13H2,1H3;6-11,13H,2-5,12H2,1H3;5-10,12H,2-4,11H2,1H3;4-9,11H,2-3,10H2,1H3;3-8,10H,2,9H2,1H3;3-9H,2H2,1H3
InChIKeyIQBSWVHJHVOVEH-UHFFFAOYSA-N
XLogP33.38
TPSA403.55 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds56
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002585.37
LogP ≤ 533.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze [6-(trifluoromethoxy)-3-pyridinyl] 4-butoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-ethoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-pentoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-propoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-(trifluoromethoxy)-3-pyridinyl] 4-butoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-ethoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-pentoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-propoxybenzoate?
The IUPAC name of [6-(trifluoromethoxy)-3-pyridinyl] 4-butoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-ethoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-pentoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-propoxybenzoate (CID 173372522) is [6-(trifluoromethoxy)-3-pyridinyl] 4-butoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-ethoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-pentoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-propoxybenzoate.
What is the SMILES notation for [6-(trifluoromethoxy)-3-pyridinyl] 4-butoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-ethoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-pentoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-propoxybenzoate?
The canonical SMILES for [6-(trifluoromethoxy)-3-pyridinyl] 4-butoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-ethoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-pentoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-propoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.CCCCCCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.CCCCCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.CCCCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.CCCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.CCCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.CCOc1ccc(C(=O)Oc2ccc(OC(F)(F)F)nc2)cc1.
What is the InChIKey of [6-(trifluoromethoxy)-3-pyridinyl] 4-butoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-ethoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-pentoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-propoxybenzoate?
The InChIKey is IQBSWVHJHVOVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO4.C20H22F3NO4.C19H20F3NO4.C18H18F3NO4.C17H16F3NO4.C16H14F3NO4.C15H12F3NO4/c1-2-3-4-5-6-7-14-27-17-10-8-16(9-11-17)20(26)28-18-12-13-19(25-15-18)29-21(22,23)24;1-2-3-4-5-6-13-26-16-9-7-15(8-10-16)19(25)27-17-11-12-18(24-14-17)28-20(21,22)23;1-2-3-4-5-12-25-15-8-6-14(7-9-15)18(24)26-16-10-11-17(23-13-16)27-19(20,21)22;1-2-3-4-11-24-14-7-5-13(6-8-14)17(23)25-15-9-10-16(22-12-15)26-18(19,20)21;1-2-3-10-23-13-6-4-12(5-7-13)16(22)24-14-8-9-15(21-11-14)25-17(18,19)20;1-2-9-22-12-5-3-11(4-6-12)15(21)23-13-7-8-14(20-10-13)24-16(17,18)19;1-2-21-11-5-3-10(4-6-11)14(20)22-12-7-8-13(19-9-12)23-15(16,17)18/h8-13,15H,2-7,14H2,1H3;7-12,14H,2-6,13H2,1H3;6-11,13H,2-5,12H2,1H3;5-10,12H,2-4,11H2,1H3;4-9,11H,2-3,10H2,1H3;3-8,10H,2,9H2,1H3;3-9H,2H2,1H3.
What are the key properties of [6-(trifluoromethoxy)-3-pyridinyl] 4-butoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-ethoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-pentoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-propoxybenzoate?
[6-(trifluoromethoxy)-3-pyridinyl] 4-butoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-ethoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-pentoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-propoxybenzoate has a molecular weight of 2585.37 g/mol, XLogP of 33.38, 56 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(trifluoromethoxy)-3-pyridinyl] 4-butoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-ethoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-heptoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-hexoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-octoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-pentoxybenzoate;[6-(trifluoromethoxy)-3-pyridinyl] 4-propoxybenzoate is sourced from PubChem (CID 173372522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).