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

C26H26ClF3N2O5 — CID 44524152

IUPAC3-chloro-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1CN(C)CCO.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25ClN2O3.C2HF3O2/c1-27(12-13-28)16-20-14-18(8-11-23(20)30-2)17-6-9-22(10-7-17)26-24(29)19-4-3-5-21(25)15-19;3-2(4,5)1(6)7/h3-11,14-15,28H,12-13,16H2,1-2H3,(H,26,29);(H,6,7)
InChIKeyYVNZACAWYKUMAH-UHFFFAOYSA-N
MW538.95 g/mol
LogP5.33
Rot. Bonds8

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

3-chloro-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524152) has the molecular formula C26H26ClF3N2O5 and a molecular weight of 538.95 g/mol. Its IUPAC name is 3-chloro-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-chloro-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44524152
Molecular FormulaC26H26ClF3N2O5
Molecular Weight538.95 g/mol
Exact Mass538.15
IUPAC Name3-chloro-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1CN(C)CCO.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25ClN2O3.C2HF3O2/c1-27(12-13-28)16-20-14-18(8-11-23(20)30-2)17-6-9-22(10-7-17)26-24(29)19-4-3-5-21(25)15-19;3-2(4,5)1(6)7/h3-11,14-15,28H,12-13,16H2,1-2H3,(H,26,29);(H,6,7)
InChIKeyYVNZACAWYKUMAH-UHFFFAOYSA-N
XLogP5.33
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.95
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-chloro-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524152) is 3-chloro-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-chloro-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-chloro-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1CN(C)CCO.O=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is YVNZACAWYKUMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O3.C2HF3O2/c1-27(12-13-28)16-20-14-18(8-11-23(20)30-2)17-6-9-22(10-7-17)26-24(29)19-4-3-5-21(25)15-19;3-2(4,5)1(6)7/h3-11,14-15,28H,12-13,16H2,1-2H3,(H,26,29);(H,6,7).
What are the key properties of 3-chloro-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
3-chloro-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 538.95 g/mol, XLogP of 5.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[3-[[2-hydroxyethyl(methyl)amino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).