4-cyano-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C27H26F3N3O5 — CID 44524140

IUPAC4-cyano-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CN(C)CCO.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O3.C2HF3O2/c1-28(13-14-29)17-22-15-21(9-12-24(22)31-2)19-7-10-23(11-8-19)27-25(30)20-5-3-18(16-26)4-6-20;3-2(4,5)1(6)7/h3-12,15,29H,13-14,17H2,1-2H3,(H,27,30);(H,6,7)
InChIKeyNZUVFEIZFUVHFH-UHFFFAOYSA-N
MW529.52 g/mol
LogP4.54
Rot. Bonds8

About 4-cyano-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

4-cyano-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524140) has the molecular formula C27H26F3N3O5 and a molecular weight of 529.52 g/mol. Its IUPAC name is 4-cyano-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-cyano-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44524140
Molecular FormulaC27H26F3N3O5
Molecular Weight529.52 g/mol
Exact Mass529.18
IUPAC Name4-cyano-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CN(C)CCO.O=C(O)C(F)(F)F
InChIInChI=1S/C25H25N3O3.C2HF3O2/c1-28(13-14-29)17-22-15-21(9-12-24(22)31-2)19-7-10-23(11-8-19)27-25(30)20-5-3-18(16-26)4-6-20;3-2(4,5)1(6)7/h3-12,15,29H,13-14,17H2,1-2H3,(H,27,30);(H,6,7)
InChIKeyNZUVFEIZFUVHFH-UHFFFAOYSA-N
XLogP4.54
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-cyano-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524140) is 4-cyano-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-cyano-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-cyano-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CN(C)CCO.O=C(O)C(F)(F)F.
What is the InChIKey of 4-cyano-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is NZUVFEIZFUVHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3.C2HF3O2/c1-28(13-14-29)17-22-15-21(9-12-24(22)31-2)19-7-10-23(11-8-19)27-25(30)20-5-3-18(16-26)4-6-20;3-2(4,5)1(6)7/h3-12,15,29H,13-14,17H2,1-2H3,(H,27,30);(H,6,7).
What are the key properties of 4-cyano-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
4-cyano-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 529.52 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).