1-[4-(4-acetylphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]urea

C22H24F3N3O4 — CID 59053948

IUPAC1-[4-(4-acetylphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]urea
SMILESCC(=O)c1ccc(OC2CCC(NC(=O)NNc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H24F3N3O4/c1-14(29)15-2-8-18(9-3-15)31-19-10-4-16(5-11-19)26-21(30)28-27-17-6-12-20(13-7-17)32-22(23,24)25/h2-3,6-9,12-13,16,19,27H,4-5,10-11H2,1H3,(H2,26,28,30)
InChIKeyPASRTZWJHZDWOT-UHFFFAOYSA-N
MW451.45 g/mol
LogP4.80
Rot. Bonds7

About 1-[4-(4-acetylphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]urea

1-[4-(4-acetylphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]urea (PubChem CID 59053948) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is 1-[4-(4-acetylphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]urea.

Molecular Properties

Compound Name1-[4-(4-acetylphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]urea
PubChem CID59053948
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Name1-[4-(4-acetylphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]urea
SMILESCC(=O)c1ccc(OC2CCC(NC(=O)NNc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C22H24F3N3O4/c1-14(29)15-2-8-18(9-3-15)31-19-10-4-16(5-11-19)26-21(30)28-27-17-6-12-20(13-7-17)32-22(23,24)25/h2-3,6-9,12-13,16,19,27H,4-5,10-11H2,1H3,(H2,26,28,30)
InChIKeyPASRTZWJHZDWOT-UHFFFAOYSA-N
XLogP4.80
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea
CID 158421344
1-[4-(4-acetylphenoxy)cyclohexyl]-3-(4-fluorophenyl)urea;1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea
CID 162127990
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxybenzoate
CID 71730285
1-[4-[4-(2H-tetrazol-5-yl)phenoxy]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71730152
N'-[4-(trifluoromethoxy)phenyl]acetohydrazide;hydrochloride
CID 175311511
2-[[6-[4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid
CID 20602673
N-[4-[[4-(trifluoromethoxy)anilino]carbamoyl]cyclohexyl]propane-2-sulfonamide
CID 24811032
1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanone
CID 52561273
N,N-diethyl-4-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]cyclohexyl]oxypyridine-2-carboxamide;1-[4-(4-methylphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 158293599
benzyl 4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxybenzoate
CID 157304706
1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 122660584
N-cyclohexyl-4-(trifluoromethoxy)benzamide
CID 53243010

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]urea?
The IUPAC name of 1-[4-(4-acetylphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]urea (CID 59053948) is 1-[4-(4-acetylphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]urea.
What is the SMILES notation for 1-[4-(4-acetylphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]urea?
The canonical SMILES for 1-[4-(4-acetylphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]urea is CC(=O)c1ccc(OC2CCC(NC(=O)NNc3ccc(OC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-acetylphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]urea?
The InChIKey is PASRTZWJHZDWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c1-14(29)15-2-8-18(9-3-15)31-19-10-4-16(5-11-19)26-21(30)28-27-17-6-12-20(13-7-17)32-22(23,24)25/h2-3,6-9,12-13,16,19,27H,4-5,10-11H2,1H3,(H2,26,28,30).
What are the key properties of 1-[4-(4-acetylphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]urea?
1-[4-(4-acetylphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]urea has a molecular weight of 451.45 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]urea is sourced from PubChem (CID 59053948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).