1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea

C23H25F5N2O3 — CID 122660584

IUPAC1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
SMILESCC(F)(F)Oc1ccc(OC2CCC(NC(=O)Nc3cccc(CC(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C23H25F5N2O3/c1-22(24,25)33-20-11-9-19(10-12-20)32-18-7-5-16(6-8-18)29-21(31)30-17-4-2-3-15(13-17)14-23(26,27)28/h2-4,9-13,16,18H,5-8,14H2,1H3,(H2,29,30,31)
InChIKeyWBHBVMOIFXCNRE-UHFFFAOYSA-N
MW472.45 g/mol
LogP6.29
Rot. Bonds7

About 1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea

1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea (PubChem CID 122660584) has the molecular formula C23H25F5N2O3 and a molecular weight of 472.45 g/mol. Its IUPAC name is 1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
PubChem CID122660584
Molecular FormulaC23H25F5N2O3
Molecular Weight472.45 g/mol
Exact Mass472.18
IUPAC Name1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
SMILESCC(F)(F)Oc1ccc(OC2CCC(NC(=O)Nc3cccc(CC(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C23H25F5N2O3/c1-22(24,25)33-20-11-9-19(10-12-20)32-18-7-5-16(6-8-18)29-21(31)30-17-4-2-3-15(13-17)14-23(26,27)28/h2-4,9-13,16,18H,5-8,14H2,1H3,(H2,29,30,31)
InChIKeyWBHBVMOIFXCNRE-UHFFFAOYSA-N
XLogP6.29
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.45
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-fluorophenoxy)cyclohexyl]-3-(3-iodophenyl)urea
CID 59168731
1-[(1S,3S)-3-[4-(1,1-difluoroethyl)phenoxy]cyclopentyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 156724550
1-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-3-[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]urea
CID 122662399
1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea;1-[3-(1,1-difluoroethoxy)phenyl]-3-[3-(4-methoxyphenoxy)cyclopentyl]propan-2-one;N-[5-[[4-[3-[3-(1,1-difluoroethoxy)phenyl]-2-oxopropyl]cyclohexyl]methyl]-2-(trifluoromethoxy)phenyl]acetamide;1-[3-[4-(1,1-difluoroethyl)phenoxy]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 159176266
1-[4-(4-fluorophenoxy)cyclohexyl]-3-(3-nitrophenyl)urea
CID 59168710
1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea
CID 158421344
2-[4-[[3-(1,1-difluoroethoxy)phenyl]carbamothioylamino]cyclohexyl]oxy-5-(trifluoromethoxy)benzoic acid
CID 122660552
1-[4-(4-acetylphenoxy)cyclohexyl]-3-(4-fluorophenyl)urea;1-[4-(4-acetylphenoxy)cyclohexyl]-3-phenylurea
CID 162127990
4-[3-(2,2,2-trifluoroethyl)anilino]cyclohexane-1-carboxylic acid
CID 122029899
1-(2,6-dimethylphenyl)-3-[4-(4-fluorophenoxy)cyclohexyl]urea
CID 11610101
1-[4-[4-(2H-tetrazol-5-yl)phenoxy]cyclohexyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71730152
benzyl 4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxybenzoate
CID 157304706

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea?
The IUPAC name of 1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea (CID 122660584) is 1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea?
The canonical SMILES for 1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea is CC(F)(F)Oc1ccc(OC2CCC(NC(=O)Nc3cccc(CC(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea?
The InChIKey is WBHBVMOIFXCNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F5N2O3/c1-22(24,25)33-20-11-9-19(10-12-20)32-18-7-5-16(6-8-18)29-21(31)30-17-4-2-3-15(13-17)14-23(26,27)28/h2-4,9-13,16,18H,5-8,14H2,1H3,(H2,29,30,31).
What are the key properties of 1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea?
1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea has a molecular weight of 472.45 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea is sourced from PubChem (CID 122660584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).