3-(aminomethyl)-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid

C24H20Cl2F3N3O4 — CID 22382562

IUPAC3-(aminomethyl)-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid
SMILESNCc1cccc(C(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19Cl2N3O2.C2HF3O2/c23-17-10-18(24)12-19(11-17)26-21(28)14-27(20-7-2-1-3-8-20)22(29)16-6-4-5-15(9-16)13-25;3-2(4,5)1(6)7/h1-12H,13-14,25H2,(H,26,28);(H,6,7)
InChIKeyRGJDFLWCLHVXIL-UHFFFAOYSA-N
MW542.34 g/mol
LogP5.37
Rot. Bonds6

About 3-(aminomethyl)-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid

3-(aminomethyl)-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 22382562) has the molecular formula C24H20Cl2F3N3O4 and a molecular weight of 542.34 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(aminomethyl)-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID22382562
Molecular FormulaC24H20Cl2F3N3O4
Molecular Weight542.34 g/mol
Exact Mass541.08
IUPAC Name3-(aminomethyl)-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid
SMILESNCc1cccc(C(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H19Cl2N3O2.C2HF3O2/c23-17-10-18(24)12-19(11-17)26-21(28)14-27(20-7-2-1-3-8-20)22(29)16-6-4-5-15(9-16)13-25;3-2(4,5)1(6)7/h1-12H,13-14,25H2,(H,26,28);(H,6,7)
InChIKeyRGJDFLWCLHVXIL-UHFFFAOYSA-N
XLogP5.37
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.34
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(aminomethyl)-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(aminomethyl)-N-phenylbenzamide;2,2,2-trifluoroacetic acid
CID 22382665
2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;3-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2,3-dicarboxamide;2,2,2-trifluoroacetic acid
CID 69352286
1-[3-(aminomethyl)phenyl]-3-(3,5-dichlorophenyl)urea
CID 107654075
2-[3-(aminomethyl)-N-benzoylanilino]acetic acid;5,6,7,8-tetrahydronaphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 70088412
2-(4-acetamido-N-acetylanilino)-N-(3,5-dichlorophenyl)acetamide
CID 113176021
3-[[2-(3,5-dichloroanilino)acetyl]amino]-N-methyl-N-phenylbenzamide
CID 54813421
3-(2,2-dimethylpropyl)-N-ethyl-N-phenylbenzamide
CID 59836650
2-(N-acetyl-4-methoxyanilino)-N-(3,5-dichlorophenyl)acetamide
CID 113173660
2-(N-[3-(aminomethyl)benzoyl]anilino)acetic acid;1-oxo-2,3-dihydroindene-5-carboxamide
CID 70091148
2-[4-(aminomethyl)-N-(methylcarbamoyl)anilino]-N-[4-(aminomethyl)phenyl]acetamide
CID 174285055
2-[3-(aminomethyl)phenyl]-N-phenylacetamide
CID 154574877
2-(N-acetyl-4-chloroanilino)-N-(3-chlorophenyl)acetamide
CID 113171584

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(aminomethyl)-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid (CID 22382562) is 3-(aminomethyl)-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(aminomethyl)-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(aminomethyl)-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid is NCc1cccc(C(=O)N(CC(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(aminomethyl)-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is RGJDFLWCLHVXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O2.C2HF3O2/c23-17-10-18(24)12-19(11-17)26-21(28)14-27(20-7-2-1-3-8-20)22(29)16-6-4-5-15(9-16)13-25;3-2(4,5)1(6)7/h1-12H,13-14,25H2,(H,26,28);(H,6,7).
What are the key properties of 3-(aminomethyl)-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid?
3-(aminomethyl)-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 542.34 g/mol, XLogP of 5.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-N-phenylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22382562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).