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

C24H22ClF3N2O3 — CID 44524376

IUPAC3-chloro-N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1ccc(-c2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21ClN2O.C2HF3O2/c1-25(2)15-16-9-11-17(12-10-16)18-5-4-8-21(14-18)24-22(26)19-6-3-7-20(23)13-19;3-2(4,5)1(6)7/h3-14H,15H2,1-2H3,(H,24,26);(H,6,7)
InChIKeyKNERGYMVRDWLSH-UHFFFAOYSA-N
MW478.90 g/mol
LogP5.95
Rot. Bonds5

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

3-chloro-N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44524376) has the molecular formula C24H22ClF3N2O3 and a molecular weight of 478.90 g/mol. Its IUPAC name is 3-chloro-N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-chloro-N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID44524376
Molecular FormulaC24H22ClF3N2O3
Molecular Weight478.90 g/mol
Exact Mass478.13
IUPAC Name3-chloro-N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)Cc1ccc(-c2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21ClN2O.C2HF3O2/c1-25(2)15-16-9-11-17(12-10-16)18-5-4-8-21(14-18)24-22(26)19-6-3-7-20(23)13-19;3-2(4,5)1(6)7/h3-14H,15H2,1-2H3,(H,24,26);(H,6,7)
InChIKeyKNERGYMVRDWLSH-UHFFFAOYSA-N
XLogP5.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.90
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524370
3-chloro-N-[3-[(3-chlorobenzoyl)amino]phenyl]benzamide
CID 1369981
3-cyano-N-[3-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524386
4-(4-chlorophenyl)-N-[2-[(dimethylamino)methyl]quinolin-6-yl]benzamide;2,2,2-trifluoroacetic acid
CID 44527622
3-[[3-(4-methylphenyl)phenyl]carbamoyl]benzoic acid
CID 143217956
3-(chloromethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide
CID 43697953
N-(3-acetamidophenyl)-3-chlorobenzamide
CID 669190
4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoic acid
CID 54173782
N-(3-chlorophenyl)-4-(diethylaminomethyl)benzamide
CID 46435319
3-chloro-N-(3-methylphenyl)benzamide
CID 722373
3-chloro-N-[4-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524150
3-chloro-N-[3-(2,2-dimethylpropanoylamino)phenyl]benzamide
CID 17102477

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-chloro-N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 44524376) is 3-chloro-N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-chloro-N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-chloro-N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is CN(C)Cc1ccc(-c2cccc(NC(=O)c3cccc(Cl)c3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is KNERGYMVRDWLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O.C2HF3O2/c1-25(2)15-16-9-11-17(12-10-16)18-5-4-8-21(14-18)24-22(26)19-6-3-7-20(23)13-19;3-2(4,5)1(6)7/h3-14H,15H2,1-2H3,(H,24,26);(H,6,7).
What are the key properties of 3-chloro-N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid?
3-chloro-N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 478.90 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).