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

C27H29ClF3N3O3 — CID 44524264

IUPAC4-chloro-N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN(C)Cc1ccc(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28ClN3O.C2HF3O2/c1-28(2)16-17-29(3)18-19-4-6-20(7-5-19)21-10-14-24(15-11-21)27-25(30)22-8-12-23(26)13-9-22;3-2(4,5)1(6)7/h4-15H,16-18H2,1-3H3,(H,27,30);(H,6,7)
InChIKeyWPJGGDHIZZTSPP-UHFFFAOYSA-N
MW535.99 g/mol
LogP5.89
Rot. Bonds8

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

4-chloro-N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524264) has the molecular formula C27H29ClF3N3O3 and a molecular weight of 535.99 g/mol. Its IUPAC name is 4-chloro-N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-chloro-N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44524264
Molecular FormulaC27H29ClF3N3O3
Molecular Weight535.99 g/mol
Exact Mass535.18
IUPAC Name4-chloro-N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN(C)Cc1ccc(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28ClN3O.C2HF3O2/c1-28(2)16-17-29(3)18-19-4-6-20(7-5-19)21-10-14-24(15-11-21)27-25(30)22-8-12-23(26)13-9-22;3-2(4,5)1(6)7/h4-15H,16-18H2,1-3H3,(H,27,30);(H,6,7)
InChIKeyWPJGGDHIZZTSPP-UHFFFAOYSA-N
XLogP5.89
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.99
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-chloro-N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524264) is 4-chloro-N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-chloro-N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-chloro-N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is CN(C)CCN(C)Cc1ccc(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-chloro-N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is WPJGGDHIZZTSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O.C2HF3O2/c1-28(2)16-17-29(3)18-19-4-6-20(7-5-19)21-10-14-24(15-11-21)27-25(30)22-8-12-23(26)13-9-22;3-2(4,5)1(6)7/h4-15H,16-18H2,1-3H3,(H,27,30);(H,6,7).
What are the key properties of 4-chloro-N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
4-chloro-N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 535.99 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).