2-[4-[[2-(dimethylamino)ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]phenyl]-N-methylacetamide

C22H27F3N4O2 — CID 86846972

IUPAC2-[4-[[2-(dimethylamino)ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(NC(=O)N(CCN(C)C)Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H27F3N4O2/c1-26-20(30)14-16-6-10-19(11-7-16)27-21(31)29(13-12-28(2)3)15-17-4-8-18(9-5-17)22(23,24)25/h4-11H,12-15H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyJIBRQNUJBOOTTK-UHFFFAOYSA-N
MW436.48 g/mol
LogP3.59
Rot. Bonds8

About 2-[4-[[2-(dimethylamino)ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]phenyl]-N-methylacetamide

2-[4-[[2-(dimethylamino)ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]phenyl]-N-methylacetamide (PubChem CID 86846972) has the molecular formula C22H27F3N4O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is 2-[4-[[2-(dimethylamino)ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]phenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[[2-(dimethylamino)ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]phenyl]-N-methylacetamide
PubChem CID86846972
Molecular FormulaC22H27F3N4O2
Molecular Weight436.48 g/mol
Exact Mass436.21
IUPAC Name2-[4-[[2-(dimethylamino)ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]phenyl]-N-methylacetamide
SMILESCNC(=O)Cc1ccc(NC(=O)N(CCN(C)C)Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H27F3N4O2/c1-26-20(30)14-16-6-10-19(11-7-16)27-21(31)29(13-12-28(2)3)15-17-4-8-18(9-5-17)22(23,24)25/h4-11H,12-15H2,1-3H3,(H,26,30)(H,27,31)
InChIKeyJIBRQNUJBOOTTK-UHFFFAOYSA-N
XLogP3.59
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[2-(dimethylamino)ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]phenyl]-N-methylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-1-[2-(dimethylamino)ethyl]-3-(4-ethylphenyl)urea
CID 23931180
1-[2-(dimethylamino)ethyl]-1-[2-(phenylcarbamoylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11618993
1-ethyl-1-(2-hydroxypropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 51102226
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[4-(trifluoromethyl)phenyl]urea
CID 47032200
N-(4-acetamidophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51271866
(2R)-2-amino-N-[2-(dimethylamino)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
CID 120873188
1-[3-[(4-bromophenyl)carbamoylamino]propyl]-1-[2-(dimethylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 68923663
3-amino-N-[2-(dimethylamino)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 120873187
3-[benzyl-(2-phenylacetyl)amino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42699567
2-[(4-fluorophenyl)methyl-methylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 9251999
N-methyl-2-[4-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]acetamide
CID 38402676
2-(4-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 14879849

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(dimethylamino)ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]phenyl]-N-methylacetamide?
The IUPAC name of 2-[4-[[2-(dimethylamino)ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]phenyl]-N-methylacetamide (CID 86846972) is 2-[4-[[2-(dimethylamino)ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]phenyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[2-(dimethylamino)ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]phenyl]-N-methylacetamide?
The canonical SMILES for 2-[4-[[2-(dimethylamino)ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]phenyl]-N-methylacetamide is CNC(=O)Cc1ccc(NC(=O)N(CCN(C)C)Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-[[2-(dimethylamino)ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]phenyl]-N-methylacetamide?
The InChIKey is JIBRQNUJBOOTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O2/c1-26-20(30)14-16-6-10-19(11-7-16)27-21(31)29(13-12-28(2)3)15-17-4-8-18(9-5-17)22(23,24)25/h4-11H,12-15H2,1-3H3,(H,26,30)(H,27,31).
What are the key properties of 2-[4-[[2-(dimethylamino)ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]phenyl]-N-methylacetamide?
2-[4-[[2-(dimethylamino)ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]phenyl]-N-methylacetamide has a molecular weight of 436.48 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(dimethylamino)ethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]phenyl]-N-methylacetamide is sourced from PubChem (CID 86846972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).