4-[[3-methyl-2-[(2,3,5-trifluorophenoxy)methyl]-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine

C25H23F3N2O3 — CID 68655535

IUPAC4-[[3-methyl-2-[(2,3,5-trifluorophenoxy)methyl]-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine
SMILESCc1c(COc2cc(F)cc(F)c2F)oc2cccc(OCCCC(N)c3cccnc3)c12
InChIInChI=1S/C25H23F3N2O3/c1-15-23(14-32-22-12-17(26)11-18(27)25(22)28)33-21-8-2-7-20(24(15)21)31-10-4-6-19(29)16-5-3-9-30-13-16/h2-3,5,7-9,11-13,19H,4,6,10,14,29H2,1H3
InChIKeySUCMQNNZPHCFNK-UHFFFAOYSA-N
MW456.46 g/mol
LogP5.99
Rot. Bonds9

About 4-[[3-methyl-2-[(2,3,5-trifluorophenoxy)methyl]-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine

4-[[3-methyl-2-[(2,3,5-trifluorophenoxy)methyl]-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine (PubChem CID 68655535) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is 4-[[3-methyl-2-[(2,3,5-trifluorophenoxy)methyl]-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine.

Molecular Properties

Compound Name4-[[3-methyl-2-[(2,3,5-trifluorophenoxy)methyl]-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine
PubChem CID68655535
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC Name4-[[3-methyl-2-[(2,3,5-trifluorophenoxy)methyl]-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine
SMILESCc1c(COc2cc(F)cc(F)c2F)oc2cccc(OCCCC(N)c3cccnc3)c12
InChIInChI=1S/C25H23F3N2O3/c1-15-23(14-32-22-12-17(26)11-18(27)25(22)28)33-21-8-2-7-20(24(15)21)31-10-4-6-19(29)16-5-3-9-30-13-16/h2-3,5,7-9,11-13,19H,4,6,10,14,29H2,1H3
InChIKeySUCMQNNZPHCFNK-UHFFFAOYSA-N
XLogP5.99
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 4-[[3-methyl-2-[(2,3,5-trifluorophenoxy)methyl]-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-[3-[(3-fluorophenyl)methoxy]propyl]-3-methyl-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine
CID 68655433
3-[[3-methyl-2-[(2,4,6-trifluorophenoxy)methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22614968
[4-(3-amino-4-pyridin-3-ylbutoxy)-3-methyl-1-benzofuran-2-yl]methanol
CID 70219903
3-[[2-[3-(3-fluorophenoxy)propyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22615001
4-propan-2-yloxy-1-pyridin-3-ylbutan-1-amine
CID 21156680
3-[[3-methyl-2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22614962
[3-methyl-4-[3-[methyl(pyridin-3-ylmethyl)amino]propoxy]-1-benzofuran-2-yl]methanol
CID 22615073
ethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate
CID 68656626
2-[5-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-yl]propan-2-ol
CID 22615075
3-[[3-methyl-2-[[2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-5-yl]oxymethyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22615031
1-pyridin-3-ylpropane-1,3-diamine
CID 116932848
(1S)-1-pyridin-3-ylhexan-1-amine
CID 94506966

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-2-[(2,3,5-trifluorophenoxy)methyl]-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine?
The IUPAC name of 4-[[3-methyl-2-[(2,3,5-trifluorophenoxy)methyl]-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine (CID 68655535) is 4-[[3-methyl-2-[(2,3,5-trifluorophenoxy)methyl]-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine.
What is the SMILES notation for 4-[[3-methyl-2-[(2,3,5-trifluorophenoxy)methyl]-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine?
The canonical SMILES for 4-[[3-methyl-2-[(2,3,5-trifluorophenoxy)methyl]-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine is Cc1c(COc2cc(F)cc(F)c2F)oc2cccc(OCCCC(N)c3cccnc3)c12.
What is the InChIKey of 4-[[3-methyl-2-[(2,3,5-trifluorophenoxy)methyl]-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine?
The InChIKey is SUCMQNNZPHCFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c1-15-23(14-32-22-12-17(26)11-18(27)25(22)28)33-21-8-2-7-20(24(15)21)31-10-4-6-19(29)16-5-3-9-30-13-16/h2-3,5,7-9,11-13,19H,4,6,10,14,29H2,1H3.
What are the key properties of 4-[[3-methyl-2-[(2,3,5-trifluorophenoxy)methyl]-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine?
4-[[3-methyl-2-[(2,3,5-trifluorophenoxy)methyl]-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine has a molecular weight of 456.46 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methyl-2-[(2,3,5-trifluorophenoxy)methyl]-1-benzofuran-4-yl]oxy]-1-pyridin-3-ylbutan-1-amine is sourced from PubChem (CID 68655535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).