1-[4-(4-acetylphenoxy)cyclohexyl]-3-(4-fluorophenyl)urea;1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea

C42H47FN4O6 — CID 162127990

IUPAC1-[4-(4-acetylphenoxy)cyclohexyl]-3-(4-fluorophenyl)urea;1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea
SMILESCC(=O)c1ccc(OC2CCC(NC(=O)Nc3ccc(F)cc3)CC2)cc1.CC(=O)c1ccc(OC2CCC(NC(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C21H23FN2O3.C21H24N2O3/c1-14(25)15-2-10-19(11-3-15)27-20-12-8-18(9-13-20)24-21(26)23-17-6-4-16(22)5-7-17;1-15(24)16-7-11-19(12-8-16)26-20-13-9-18(10-14-20)23-21(25)22-17-5-3-2-4-6-17/h2-7,10-11,18,20H,8-9,12-13H2,1H3,(H2,23,24,26);2-8,11-12,18,20H,9-10,13-14H2,1H3,(H2,22,23,25)
InChIKeyZIHGTDJPXJAZPJ-UHFFFAOYSA-N
MW722.86 g/mol
LogP8.94
Rot. Bonds10

About 1-[4-(4-acetylphenoxy)cyclohexyl]-3-(4-fluorophenyl)urea;1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea

1-[4-(4-acetylphenoxy)cyclohexyl]-3-(4-fluorophenyl)urea;1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea (PubChem CID 162127990) has the molecular formula C42H47FN4O6 and a molecular weight of 722.86 g/mol. Its IUPAC name is 1-[4-(4-acetylphenoxy)cyclohexyl]-3-(4-fluorophenyl)urea;1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-(4-acetylphenoxy)cyclohexyl]-3-(4-fluorophenyl)urea;1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea
PubChem CID162127990
Molecular FormulaC42H47FN4O6
Molecular Weight722.86 g/mol
Exact Mass722.35
IUPAC Name1-[4-(4-acetylphenoxy)cyclohexyl]-3-(4-fluorophenyl)urea;1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea
SMILESCC(=O)c1ccc(OC2CCC(NC(=O)Nc3ccc(F)cc3)CC2)cc1.CC(=O)c1ccc(OC2CCC(NC(=O)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C21H23FN2O3.C21H24N2O3/c1-14(25)15-2-10-19(11-3-15)27-20-12-8-18(9-13-20)24-21(26)23-17-6-4-16(22)5-7-17;1-15(24)16-7-11-19(12-8-16)26-20-13-9-18(10-14-20)23-21(25)22-17-5-3-2-4-6-17/h2-7,10-11,18,20H,8-9,12-13H2,1H3,(H2,23,24,26);2-8,11-12,18,20H,9-10,13-14H2,1H3,(H2,22,23,25)
InChIKeyZIHGTDJPXJAZPJ-UHFFFAOYSA-N
XLogP8.94
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.86
LogP ≤ 58.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[4-(4-acetylphenoxy)cyclohexyl]-3-(4-fluorophenyl)urea;1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea with MolForge

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Related Compounds

1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea
CID 158421344
1-[4-(4-fluorophenoxy)cyclohexyl]-3-(3-iodophenyl)urea
CID 59168731
1-[4-(4-fluorophenoxy)cyclohexyl]-3-(2-methylphenyl)urea
CID 11709895
1-(2,6-dimethylphenyl)-3-[4-(4-fluorophenoxy)cyclohexyl]urea
CID 11610101
1-cyclopropyl-3-(4-fluorophenyl)urea
CID 840492
benzyl 4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxybenzoate
CID 157304706
1-[4-(4-fluorophenoxy)cyclohexyl]-3-(3-nitrophenyl)urea
CID 59168710
1-[4-(4-acetylphenoxy)cyclohexyl]-3-[4-(trifluoromethoxy)anilino]urea
CID 59053948
1-[4-(4,6-dimethylpyrimidin-2-yl)oxycyclohexyl]-3-(4-fluorophenyl)urea
CID 90634951
1-(4-acetylphenyl)-3-(4-aminocyclohexyl)urea
CID 62319447
4-(cyclopropylcarbamoylamino)-N-phenylbenzamide
CID 39885806
methyl 4-[(4-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylate
CID 115616958

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylphenoxy)cyclohexyl]-3-(4-fluorophenyl)urea;1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea?
The IUPAC name of 1-[4-(4-acetylphenoxy)cyclohexyl]-3-(4-fluorophenyl)urea;1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea (CID 162127990) is 1-[4-(4-acetylphenoxy)cyclohexyl]-3-(4-fluorophenyl)urea;1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea.
What is the SMILES notation for 1-[4-(4-acetylphenoxy)cyclohexyl]-3-(4-fluorophenyl)urea;1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea?
The canonical SMILES for 1-[4-(4-acetylphenoxy)cyclohexyl]-3-(4-fluorophenyl)urea;1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea is CC(=O)c1ccc(OC2CCC(NC(=O)Nc3ccc(F)cc3)CC2)cc1.CC(=O)c1ccc(OC2CCC(NC(=O)Nc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-acetylphenoxy)cyclohexyl]-3-(4-fluorophenyl)urea;1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea?
The InChIKey is ZIHGTDJPXJAZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3.C21H24N2O3/c1-14(25)15-2-10-19(11-3-15)27-20-12-8-18(9-13-20)24-21(26)23-17-6-4-16(22)5-7-17;1-15(24)16-7-11-19(12-8-16)26-20-13-9-18(10-14-20)23-21(25)22-17-5-3-2-4-6-17/h2-7,10-11,18,20H,8-9,12-13H2,1H3,(H2,23,24,26);2-8,11-12,18,20H,9-10,13-14H2,1H3,(H2,22,23,25).
What are the key properties of 1-[4-(4-acetylphenoxy)cyclohexyl]-3-(4-fluorophenyl)urea;1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea?
1-[4-(4-acetylphenoxy)cyclohexyl]-3-(4-fluorophenyl)urea;1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea has a molecular weight of 722.86 g/mol, XLogP of 8.94, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylphenoxy)cyclohexyl]-3-(4-fluorophenyl)urea;1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea is sourced from PubChem (CID 162127990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).