1-amino-3-[2-[[4-(6-ethyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]urea

C23H23F3N4O2 — CID 144773041

IUPAC1-amino-3-[2-[[4-(6-ethyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]urea
SMILESCCc1cccc(-c2ccc(OCc3c(C)cccc3NC(=O)NN)c(C(F)(F)F)c2)n1
InChIInChI=1S/C23H23F3N4O2/c1-3-16-7-5-8-19(28-16)15-10-11-21(18(12-15)23(24,25)26)32-13-17-14(2)6-4-9-20(17)29-22(31)30-27/h4-12H,3,13,27H2,1-2H3,(H2,29,30,31)
InChIKeyYHHMNDOZNBPJHQ-UHFFFAOYSA-N
MW444.46 g/mol
LogP5.21
Rot. Bonds6

About 1-amino-3-[2-[[4-(6-ethyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]urea

1-amino-3-[2-[[4-(6-ethyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]urea (PubChem CID 144773041) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is 1-amino-3-[2-[[4-(6-ethyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]urea.

Molecular Properties

Compound Name1-amino-3-[2-[[4-(6-ethyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]urea
PubChem CID144773041
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Name1-amino-3-[2-[[4-(6-ethyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]urea
SMILESCCc1cccc(-c2ccc(OCc3c(C)cccc3NC(=O)NN)c(C(F)(F)F)c2)n1
InChIInChI=1S/C23H23F3N4O2/c1-3-16-7-5-8-19(28-16)15-10-11-21(18(12-15)23(24,25)26)32-13-17-14(2)6-4-9-20(17)29-22(31)30-27/h4-12H,3,13,27H2,1-2H3,(H2,29,30,31)
InChIKeyYHHMNDOZNBPJHQ-UHFFFAOYSA-N
XLogP5.21
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-ethyl-2-[[4-(6-ethyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]-1-methylhydrazine;formohydrazide
CID 144773168
(Z)-[3-ethyl-2-[[4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamoyl-hydrazinylidene-methylazanium
CID 144773152
1-amino-3-[2-[(6-chloro-2-pyridinyl)oxymethyl]-3-methylphenyl]urea
CID 144783811
1-amino-3-[2-[(3,6-dimethyl-2-pyridinyl)oxymethyl]-3-methylphenyl]urea
CID 144784562
N-[3-fluoro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]propanamide
CID 129038628
O-methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]carbamothioate
CID 126587747
1-amino-3-[2-[(4-methylpyrimidin-5-yl)oxymethyl]-3-(trifluoromethoxy)phenyl]urea
CID 144784267
1-amino-3-[2-[(4-bromo-2-methylphenoxy)methyl]-3-chlorophenyl]urea
CID 144785007
1-amino-3-[3-cyclopropyl-2-[[2-methyl-4-(6-methyl-3-pyridinyl)phenoxy]methyl]phenyl]urea
CID 144772839
[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl] methyl carbonate
CID 122649243
N-[2-[(2-ethyl-4,5-dimethylphenoxy)methyl]-3-methylphenyl]propanamide
CID 129038836
methyl [3-methyl-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl] carbonate
CID 122645421

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-[[4-(6-ethyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]urea?
The IUPAC name of 1-amino-3-[2-[[4-(6-ethyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]urea (CID 144773041) is 1-amino-3-[2-[[4-(6-ethyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]urea.
What is the SMILES notation for 1-amino-3-[2-[[4-(6-ethyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]urea?
The canonical SMILES for 1-amino-3-[2-[[4-(6-ethyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]urea is CCc1cccc(-c2ccc(OCc3c(C)cccc3NC(=O)NN)c(C(F)(F)F)c2)n1.
What is the InChIKey of 1-amino-3-[2-[[4-(6-ethyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]urea?
The InChIKey is YHHMNDOZNBPJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-3-16-7-5-8-19(28-16)15-10-11-21(18(12-15)23(24,25)26)32-13-17-14(2)6-4-9-20(17)29-22(31)30-27/h4-12H,3,13,27H2,1-2H3,(H2,29,30,31).
What are the key properties of 1-amino-3-[2-[[4-(6-ethyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]urea?
1-amino-3-[2-[[4-(6-ethyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]urea has a molecular weight of 444.46 g/mol, XLogP of 5.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-[[4-(6-ethyl-2-pyridinyl)-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]urea is sourced from PubChem (CID 144773041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).