2-amino-N-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;benzene

C23H22F3N3O2 — CID 144888100

IUPAC2-amino-N-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;benzene
SMILESNC(=O)CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1N.c1ccccc1
InChIInChI=1S/C17H16F3N3O2.C6H6/c18-17(19,20)12-5-3-4-11(8-12)9-23(10-15(22)24)16(25)13-6-1-2-7-14(13)21;1-2-4-6-5-3-1/h1-8H,9-10,21H2,(H2,22,24);1-6H
InChIKeyKWKSMPYXBHHGFF-UHFFFAOYSA-N
MW429.44 g/mol
LogP4.10
Rot. Bonds5

About 2-amino-N-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;benzene

2-amino-N-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;benzene (PubChem CID 144888100) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 2-amino-N-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;benzene.

Molecular Properties

Compound Name2-amino-N-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;benzene
PubChem CID144888100
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Name2-amino-N-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;benzene
SMILESNC(=O)CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1N.c1ccccc1
InChIInChI=1S/C17H16F3N3O2.C6H6/c18-17(19,20)12-5-3-4-11(8-12)9-23(10-15(22)24)16(25)13-6-1-2-7-14(13)21;1-2-4-6-5-3-1/h1-8H,9-10,21H2,(H2,22,24);1-6H
InChIKeyKWKSMPYXBHHGFF-UHFFFAOYSA-N
XLogP4.10
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-2-amino-2-oxo-1-phenylethyl]-2-hydroxy-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 118246912
2-amino-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 16769465
N-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 144887966
N-(3-amino-3-oxopropyl)-N-benzyl-3-(trifluoromethyl)benzamide
CID 17397571
N-benzyl-3-(trifluoromethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 42698347
N-benzyl-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3546858
1-[2-amino-5-(trifluoromethyl)phenyl]-2-phenylethanone
CID 112556286
N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 51097153
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
2-bromo-3-[3-(trifluoromethyl)phenyl]propanamide
CID 104513003
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
3-[[3-(trifluoromethyl)phenyl]methylamino]propanamide
CID 43090002

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;benzene?
The IUPAC name of 2-amino-N-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;benzene (CID 144888100) is 2-amino-N-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;benzene.
What is the SMILES notation for 2-amino-N-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;benzene?
The canonical SMILES for 2-amino-N-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;benzene is NC(=O)CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1ccccc1N.c1ccccc1.
What is the InChIKey of 2-amino-N-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;benzene?
The InChIKey is KWKSMPYXBHHGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2.C6H6/c18-17(19,20)12-5-3-4-11(8-12)9-23(10-15(22)24)16(25)13-6-1-2-7-14(13)21;1-2-4-6-5-3-1/h1-8H,9-10,21H2,(H2,22,24);1-6H.
What are the key properties of 2-amino-N-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;benzene?
2-amino-N-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;benzene has a molecular weight of 429.44 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide;benzene is sourced from PubChem (CID 144888100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).