3-chloro-N-[4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C28H31ClF3N3O4 — CID 44525538

IUPAC3-chloro-N-[4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1CN(C)CCN(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C26H30ClN3O2.C2HF3O2/c1-29(2)14-15-30(3)18-22-16-20(10-13-25(22)32-4)19-8-11-24(12-9-19)28-26(31)21-6-5-7-23(27)17-21;3-2(4,5)1(6)7/h5-13,16-17H,14-15,18H2,1-4H3,(H,28,31);(H,6,7)
InChIKeyYGSIKDGQOJAKQM-UHFFFAOYSA-N
MW566.02 g/mol
LogP5.89
Rot. Bonds9

About 3-chloro-N-[4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid

3-chloro-N-[4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44525538) has the molecular formula C28H31ClF3N3O4 and a molecular weight of 566.02 g/mol. Its IUPAC name is 3-chloro-N-[4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-chloro-N-[4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44525538
Molecular FormulaC28H31ClF3N3O4
Molecular Weight566.02 g/mol
Exact Mass565.20
IUPAC Name3-chloro-N-[4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(-c2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1CN(C)CCN(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C26H30ClN3O2.C2HF3O2/c1-29(2)14-15-30(3)18-22-16-20(10-13-25(22)32-4)19-8-11-24(12-9-19)28-26(31)21-6-5-7-23(27)17-21;3-2(4,5)1(6)7/h5-13,16-17H,14-15,18H2,1-4H3,(H,28,31);(H,6,7)
InChIKeyYGSIKDGQOJAKQM-UHFFFAOYSA-N
XLogP5.89
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.02
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-chloro-N-[4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44525538) is 3-chloro-N-[4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-chloro-N-[4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-chloro-N-[4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is COc1ccc(-c2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1CN(C)CCN(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-N-[4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is YGSIKDGQOJAKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O2.C2HF3O2/c1-29(2)14-15-30(3)18-22-16-20(10-13-25(22)32-4)19-8-11-24(12-9-19)28-26(31)21-6-5-7-23(27)17-21;3-2(4,5)1(6)7/h5-13,16-17H,14-15,18H2,1-4H3,(H,28,31);(H,6,7).
What are the key properties of 3-chloro-N-[4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
3-chloro-N-[4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 566.02 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).