3-[3-(dimethylamino)propyl]-4-methoxy-N-[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]benzamide

C28H27F3N2O3 — CID 44532772

IUPAC3-[3-(dimethylamino)propyl]-4-methoxy-N-[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C(F)(F)F)cc4)cc3c2)cc1CCCN(C)C
InChIInChI=1S/C28H27F3N2O3/c1-33(2)14-4-5-19-15-20(8-12-24(19)35-3)27(34)32-23-11-13-25-21(16-23)17-26(36-25)18-6-9-22(10-7-18)28(29,30)31/h6-13,15-17H,4-5,14H2,1-3H3,(H,32,34)
InChIKeyKLQOQAWCTFUYAV-UHFFFAOYSA-N
MW496.53 g/mol
LogP6.87
Rot. Bonds8

About 3-[3-(dimethylamino)propyl]-4-methoxy-N-[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]benzamide

3-[3-(dimethylamino)propyl]-4-methoxy-N-[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]benzamide (PubChem CID 44532772) has the molecular formula C28H27F3N2O3 and a molecular weight of 496.53 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propyl]-4-methoxy-N-[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]benzamide.

Molecular Properties

Compound Name3-[3-(dimethylamino)propyl]-4-methoxy-N-[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]benzamide
PubChem CID44532772
Molecular FormulaC28H27F3N2O3
Molecular Weight496.53 g/mol
Exact Mass496.20
IUPAC Name3-[3-(dimethylamino)propyl]-4-methoxy-N-[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C(F)(F)F)cc4)cc3c2)cc1CCCN(C)C
InChIInChI=1S/C28H27F3N2O3/c1-33(2)14-4-5-19-15-20(8-12-24(19)35-3)27(34)32-23-11-13-25-21(16-23)17-26(36-25)18-6-9-22(10-7-18)28(29,30)31/h6-13,15-17H,4-5,14H2,1-3H3,(H,32,34)
InChIKeyKLQOQAWCTFUYAV-UHFFFAOYSA-N
XLogP6.87
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propyl]-4-methoxy-N-[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]benzamide?
The IUPAC name of 3-[3-(dimethylamino)propyl]-4-methoxy-N-[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]benzamide (CID 44532772) is 3-[3-(dimethylamino)propyl]-4-methoxy-N-[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]benzamide.
What is the SMILES notation for 3-[3-(dimethylamino)propyl]-4-methoxy-N-[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]benzamide?
The canonical SMILES for 3-[3-(dimethylamino)propyl]-4-methoxy-N-[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]benzamide is COc1ccc(C(=O)Nc2ccc3oc(-c4ccc(C(F)(F)F)cc4)cc3c2)cc1CCCN(C)C.
What is the InChIKey of 3-[3-(dimethylamino)propyl]-4-methoxy-N-[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]benzamide?
The InChIKey is KLQOQAWCTFUYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O3/c1-33(2)14-4-5-19-15-20(8-12-24(19)35-3)27(34)32-23-11-13-25-21(16-23)17-26(36-25)18-6-9-22(10-7-18)28(29,30)31/h6-13,15-17H,4-5,14H2,1-3H3,(H,32,34).
What are the key properties of 3-[3-(dimethylamino)propyl]-4-methoxy-N-[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]benzamide?
3-[3-(dimethylamino)propyl]-4-methoxy-N-[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]benzamide has a molecular weight of 496.53 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propyl]-4-methoxy-N-[2-[4-(trifluoromethyl)phenyl]-1-benzofuran-5-yl]benzamide is sourced from PubChem (CID 44532772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).