3-[[3-methyl-2-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine

C30H29F3N4O3 — CID 510564

IUPAC3-[[3-methyl-2-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
SMILESCc1c(COc2ccc(-c3cc(C(F)(F)F)n(C)n3)cc2)oc2cccc(OCCCNCc3cccnc3)c12
InChIInChI=1S/C30H29F3N4O3/c1-20-27(19-39-23-11-9-22(10-12-23)24-16-28(30(31,32)33)37(2)36-24)40-26-8-3-7-25(29(20)26)38-15-5-14-35-18-21-6-4-13-34-17-21/h3-4,6-13,16-17,35H,5,14-15,18-19H2,1-2H3
InChIKeyCGGLCLBJONJAGJ-UHFFFAOYSA-N
MW550.58 g/mol
LogP6.69
Rot. Bonds11

About 3-[[3-methyl-2-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine

3-[[3-methyl-2-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine (PubChem CID 510564) has the molecular formula C30H29F3N4O3 and a molecular weight of 550.58 g/mol. Its IUPAC name is 3-[[3-methyl-2-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-[[3-methyl-2-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
PubChem CID510564
Molecular FormulaC30H29F3N4O3
Molecular Weight550.58 g/mol
Exact Mass550.22
IUPAC Name3-[[3-methyl-2-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
SMILESCc1c(COc2ccc(-c3cc(C(F)(F)F)n(C)n3)cc2)oc2cccc(OCCCNCc3cccnc3)c12
InChIInChI=1S/C30H29F3N4O3/c1-20-27(19-39-23-11-9-22(10-12-23)24-16-28(30(31,32)33)37(2)36-24)40-26-8-3-7-25(29(20)26)38-15-5-14-35-18-21-6-4-13-34-17-21/h3-4,6-13,16-17,35H,5,14-15,18-19H2,1-2H3
InChIKeyCGGLCLBJONJAGJ-UHFFFAOYSA-N
XLogP6.69
TPSA74.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-methyl-2-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine?
The IUPAC name of 3-[[3-methyl-2-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine (CID 510564) is 3-[[3-methyl-2-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-[[3-methyl-2-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine?
The canonical SMILES for 3-[[3-methyl-2-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine is Cc1c(COc2ccc(-c3cc(C(F)(F)F)n(C)n3)cc2)oc2cccc(OCCCNCc3cccnc3)c12.
What is the InChIKey of 3-[[3-methyl-2-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine?
The InChIKey is CGGLCLBJONJAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O3/c1-20-27(19-39-23-11-9-22(10-12-23)24-16-28(30(31,32)33)37(2)36-24)40-26-8-3-7-25(29(20)26)38-15-5-14-35-18-21-6-4-13-34-17-21/h3-4,6-13,16-17,35H,5,14-15,18-19H2,1-2H3.
What are the key properties of 3-[[3-methyl-2-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine?
3-[[3-methyl-2-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine has a molecular weight of 550.58 g/mol, XLogP of 6.69, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methyl-2-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine is sourced from PubChem (CID 510564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).