N-[4-amino-3-(trifluoromethyl)phenyl]-2-methyl-2-[[2-(N-methylanilino)phenyl]methylamino]propanamide

C25H27F3N4O — CID 89295985

IUPACN-[4-amino-3-(trifluoromethyl)phenyl]-2-methyl-2-[[2-(N-methylanilino)phenyl]methylamino]propanamide
SMILESCN(c1ccccc1)c1ccccc1CNC(C)(C)C(=O)Nc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C25H27F3N4O/c1-24(2,23(33)31-18-13-14-21(29)20(15-18)25(26,27)28)30-16-17-9-7-8-12-22(17)32(3)19-10-5-4-6-11-19/h4-15,30H,16,29H2,1-3H3,(H,31,33)
InChIKeyXSISTUYWEIAVJF-UHFFFAOYSA-N
MW456.51 g/mol
LogP5.56
Rot. Bonds7

About N-[4-amino-3-(trifluoromethyl)phenyl]-2-methyl-2-[[2-(N-methylanilino)phenyl]methylamino]propanamide

N-[4-amino-3-(trifluoromethyl)phenyl]-2-methyl-2-[[2-(N-methylanilino)phenyl]methylamino]propanamide (PubChem CID 89295985) has the molecular formula C25H27F3N4O and a molecular weight of 456.51 g/mol. Its IUPAC name is N-[4-amino-3-(trifluoromethyl)phenyl]-2-methyl-2-[[2-(N-methylanilino)phenyl]methylamino]propanamide.

Molecular Properties

Compound NameN-[4-amino-3-(trifluoromethyl)phenyl]-2-methyl-2-[[2-(N-methylanilino)phenyl]methylamino]propanamide
PubChem CID89295985
Molecular FormulaC25H27F3N4O
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC NameN-[4-amino-3-(trifluoromethyl)phenyl]-2-methyl-2-[[2-(N-methylanilino)phenyl]methylamino]propanamide
SMILESCN(c1ccccc1)c1ccccc1CNC(C)(C)C(=O)Nc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C25H27F3N4O/c1-24(2,23(33)31-18-13-14-21(29)20(15-18)25(26,27)28)30-16-17-9-7-8-12-22(17)32(3)19-10-5-4-6-11-19/h4-15,30H,16,29H2,1-3H3,(H,31,33)
InChIKeyXSISTUYWEIAVJF-UHFFFAOYSA-N
XLogP5.56
TPSA70.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(tert-butylamino)methyl]-N-methyl-N-phenylaniline
CID 63060146
N-[4-amino-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 16776651
3-[4-amino-3-(trifluoromethyl)phenyl]-1,1-diethylurea
CID 79154112
N-[4-amino-3-(1,1-difluoroethyl)phenyl]acetamide
CID 143186185
N-[4-amino-3-(trifluoromethyl)phenyl]-2-(2,2-difluoroethoxy)propanamide
CID 82005916
1-[4-amino-3-(trifluoromethyl)anilino]ethenol
CID 143635678
ethyl 2-[[4-amino-3-(trifluoromethyl)phenyl]sulfamoyl]acetate
CID 61456594
N-[3,4-bis(trifluoromethyl)phenyl]-2,2,2-trifluoroacetamide
CID 19958570
2-hydroxy-2-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-phenoxypropanamide
CID 23572084
2-methyl-4-N-[[2-(trifluoromethyl)phenyl]methyl]benzene-1,4-diamine
CID 62881302
N-[4-amino-3-(trifluoromethyl)phenyl]-2-(2-methylpropylsulfanyl)propanamide
CID 43125796
1-[4-amino-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)urea
CID 16777157

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(trifluoromethyl)phenyl]-2-methyl-2-[[2-(N-methylanilino)phenyl]methylamino]propanamide?
The IUPAC name of N-[4-amino-3-(trifluoromethyl)phenyl]-2-methyl-2-[[2-(N-methylanilino)phenyl]methylamino]propanamide (CID 89295985) is N-[4-amino-3-(trifluoromethyl)phenyl]-2-methyl-2-[[2-(N-methylanilino)phenyl]methylamino]propanamide.
What is the SMILES notation for N-[4-amino-3-(trifluoromethyl)phenyl]-2-methyl-2-[[2-(N-methylanilino)phenyl]methylamino]propanamide?
The canonical SMILES for N-[4-amino-3-(trifluoromethyl)phenyl]-2-methyl-2-[[2-(N-methylanilino)phenyl]methylamino]propanamide is CN(c1ccccc1)c1ccccc1CNC(C)(C)C(=O)Nc1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-amino-3-(trifluoromethyl)phenyl]-2-methyl-2-[[2-(N-methylanilino)phenyl]methylamino]propanamide?
The InChIKey is XSISTUYWEIAVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O/c1-24(2,23(33)31-18-13-14-21(29)20(15-18)25(26,27)28)30-16-17-9-7-8-12-22(17)32(3)19-10-5-4-6-11-19/h4-15,30H,16,29H2,1-3H3,(H,31,33).
What are the key properties of N-[4-amino-3-(trifluoromethyl)phenyl]-2-methyl-2-[[2-(N-methylanilino)phenyl]methylamino]propanamide?
N-[4-amino-3-(trifluoromethyl)phenyl]-2-methyl-2-[[2-(N-methylanilino)phenyl]methylamino]propanamide has a molecular weight of 456.51 g/mol, XLogP of 5.56, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-(trifluoromethyl)phenyl]-2-methyl-2-[[2-(N-methylanilino)phenyl]methylamino]propanamide is sourced from PubChem (CID 89295985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).