[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone

C25H22F3N3O3 — CID 500953

IUPAC[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(C(=O)c2ncccc2C(F)(F)F)oc2cccc(OCCCNCc3cccnc3)c12
InChIInChI=1S/C25H22F3N3O3/c1-16-21-19(33-13-5-11-30-15-17-6-3-10-29-14-17)8-2-9-20(21)34-24(16)23(32)22-18(25(26,27)28)7-4-12-31-22/h2-4,6-10,12,14,30H,5,11,13,15H2,1H3
InChIKeySYACSSYKRFAJOY-UHFFFAOYSA-N
MW469.46 g/mol
LogP5.34
Rot. Bonds9

About [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone

[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 500953) has the molecular formula C25H22F3N3O3 and a molecular weight of 469.46 g/mol. Its IUPAC name is [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID500953
Molecular FormulaC25H22F3N3O3
Molecular Weight469.46 g/mol
Exact Mass469.16
IUPAC Name[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCc1c(C(=O)c2ncccc2C(F)(F)F)oc2cccc(OCCCNCc3cccnc3)c12
InChIInChI=1S/C25H22F3N3O3/c1-16-21-19(33-13-5-11-30-15-17-6-3-10-29-14-17)8-2-9-20(21)34-24(16)23(32)22-18(25(26,27)28)7-4-12-31-22/h2-4,6-10,12,14,30H,5,11,13,15H2,1H3
InChIKeySYACSSYKRFAJOY-UHFFFAOYSA-N
XLogP5.34
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone (CID 500953) is [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone is Cc1c(C(=O)c2ncccc2C(F)(F)F)oc2cccc(OCCCNCc3cccnc3)c12.
What is the InChIKey of [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is SYACSSYKRFAJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3/c1-16-21-19(33-13-5-11-30-15-17-6-3-10-29-14-17)8-2-9-20(21)34-24(16)23(32)22-18(25(26,27)28)7-4-12-31-22/h2-4,6-10,12,14,30H,5,11,13,15H2,1H3.
What are the key properties of [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone?
[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 469.46 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-[3-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 500953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).