1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea

C19H20F3N3O3 — CID 42952618

IUPAC1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESCC(NC(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3N3O3/c1-12(14-6-4-8-16(10-14)19(20,21)22)23-18(26)24(3)13(2)15-7-5-9-17(11-15)25(27)28/h4-13H,1-3H3,(H,23,26)
InChIKeyYDVFPUDLTBIWAD-UHFFFAOYSA-N
MW395.38 g/mol
LogP5.08
Rot. Bonds5

About 1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea

1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 42952618) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is 1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID42952618
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Name1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESCC(NC(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H20F3N3O3/c1-12(14-6-4-8-16(10-14)19(20,21)22)23-18(26)24(3)13(2)15-7-5-9-17(11-15)25(27)28/h4-13H,1-3H3,(H,23,26)
InChIKeyYDVFPUDLTBIWAD-UHFFFAOYSA-N
XLogP5.08
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.38
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea 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

3-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 112764046
1-(2-hydroxy-2-methylpropyl)-1-methyl-3-[1-(3-nitrophenyl)ethyl]urea
CID 86778967
3-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]urea
CID 51935266
1-methyl-3-(2-methyl-5-nitrophenyl)-1-[1-(3-nitrophenyl)ethyl]urea
CID 55696959
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
(3S)-4,4,4-trifluoro-3-hydroxy-N,3-dimethyl-N-[(1R)-1-(3-nitrophenyl)ethyl]butanamide
CID 9076650
4-bromo-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 71861066
5-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]furan-2-carboxamide
CID 51150524
2-methoxy-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 103029241
3-(4-cyanophenyl)-1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]urea
CID 94034612
3-(4-cyanophenyl)-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea
CID 47023587
N-[1-(3-nitrophenyl)ethyl]-3-oxobutanamide
CID 54867131

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea (CID 42952618) is 1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea is CC(NC(=O)N(C)C(C)c1cccc([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is YDVFPUDLTBIWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c1-12(14-6-4-8-16(10-14)19(20,21)22)23-18(26)24(3)13(2)15-7-5-9-17(11-15)25(27)28/h4-13H,1-3H3,(H,23,26).
What are the key properties of 1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea?
1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 395.38 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[1-(3-nitrophenyl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 42952618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).