4-[1-(dimethylamino)ethyl]-3-[(2-fluoro-4-hydroxyphenyl)methyl-methylamino]-N-[(2,4,6-trifluorophenyl)methyl]benzamide

C26H27F4N3O2 — CID 142502722

IUPAC4-[1-(dimethylamino)ethyl]-3-[(2-fluoro-4-hydroxyphenyl)methyl-methylamino]-N-[(2,4,6-trifluorophenyl)methyl]benzamide
SMILESCC(c1ccc(C(=O)NCc2c(F)cc(F)cc2F)cc1N(C)Cc1ccc(O)cc1F)N(C)C
InChIInChI=1S/C26H27F4N3O2/c1-15(32(2)3)20-8-6-16(26(35)31-13-21-23(29)10-18(27)11-24(21)30)9-25(20)33(4)14-17-5-7-19(34)12-22(17)28/h5-12,15,34H,13-14H2,1-4H3,(H,31,35)
InChIKeyVGAGURZVNAGNJY-UHFFFAOYSA-N
MW489.51 g/mol
LogP5.14
Rot. Bonds8

About 4-[1-(dimethylamino)ethyl]-3-[(2-fluoro-4-hydroxyphenyl)methyl-methylamino]-N-[(2,4,6-trifluorophenyl)methyl]benzamide

4-[1-(dimethylamino)ethyl]-3-[(2-fluoro-4-hydroxyphenyl)methyl-methylamino]-N-[(2,4,6-trifluorophenyl)methyl]benzamide (PubChem CID 142502722) has the molecular formula C26H27F4N3O2 and a molecular weight of 489.51 g/mol. Its IUPAC name is 4-[1-(dimethylamino)ethyl]-3-[(2-fluoro-4-hydroxyphenyl)methyl-methylamino]-N-[(2,4,6-trifluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[1-(dimethylamino)ethyl]-3-[(2-fluoro-4-hydroxyphenyl)methyl-methylamino]-N-[(2,4,6-trifluorophenyl)methyl]benzamide
PubChem CID142502722
Molecular FormulaC26H27F4N3O2
Molecular Weight489.51 g/mol
Exact Mass489.20
IUPAC Name4-[1-(dimethylamino)ethyl]-3-[(2-fluoro-4-hydroxyphenyl)methyl-methylamino]-N-[(2,4,6-trifluorophenyl)methyl]benzamide
SMILESCC(c1ccc(C(=O)NCc2c(F)cc(F)cc2F)cc1N(C)Cc1ccc(O)cc1F)N(C)C
InChIInChI=1S/C26H27F4N3O2/c1-15(32(2)3)20-8-6-16(26(35)31-13-21-23(29)10-18(27)11-24(21)30)9-25(20)33(4)14-17-5-7-19(34)12-22(17)28/h5-12,15,34H,13-14H2,1-4H3,(H,31,35)
InChIKeyVGAGURZVNAGNJY-UHFFFAOYSA-N
XLogP5.14
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.51
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(dimethylamino)ethyl]-3-[(2-fluoro-4-hydroxyphenyl)methyl-methylamino]-N-[(2,4,6-trifluorophenyl)methyl]benzamide?
The IUPAC name of 4-[1-(dimethylamino)ethyl]-3-[(2-fluoro-4-hydroxyphenyl)methyl-methylamino]-N-[(2,4,6-trifluorophenyl)methyl]benzamide (CID 142502722) is 4-[1-(dimethylamino)ethyl]-3-[(2-fluoro-4-hydroxyphenyl)methyl-methylamino]-N-[(2,4,6-trifluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-[1-(dimethylamino)ethyl]-3-[(2-fluoro-4-hydroxyphenyl)methyl-methylamino]-N-[(2,4,6-trifluorophenyl)methyl]benzamide?
The canonical SMILES for 4-[1-(dimethylamino)ethyl]-3-[(2-fluoro-4-hydroxyphenyl)methyl-methylamino]-N-[(2,4,6-trifluorophenyl)methyl]benzamide is CC(c1ccc(C(=O)NCc2c(F)cc(F)cc2F)cc1N(C)Cc1ccc(O)cc1F)N(C)C.
What is the InChIKey of 4-[1-(dimethylamino)ethyl]-3-[(2-fluoro-4-hydroxyphenyl)methyl-methylamino]-N-[(2,4,6-trifluorophenyl)methyl]benzamide?
The InChIKey is VGAGURZVNAGNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N3O2/c1-15(32(2)3)20-8-6-16(26(35)31-13-21-23(29)10-18(27)11-24(21)30)9-25(20)33(4)14-17-5-7-19(34)12-22(17)28/h5-12,15,34H,13-14H2,1-4H3,(H,31,35).
What are the key properties of 4-[1-(dimethylamino)ethyl]-3-[(2-fluoro-4-hydroxyphenyl)methyl-methylamino]-N-[(2,4,6-trifluorophenyl)methyl]benzamide?
4-[1-(dimethylamino)ethyl]-3-[(2-fluoro-4-hydroxyphenyl)methyl-methylamino]-N-[(2,4,6-trifluorophenyl)methyl]benzamide has a molecular weight of 489.51 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dimethylamino)ethyl]-3-[(2-fluoro-4-hydroxyphenyl)methyl-methylamino]-N-[(2,4,6-trifluorophenyl)methyl]benzamide is sourced from PubChem (CID 142502722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).