1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea

C18H22F6N2O2 — CID 36965311

IUPAC1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(NCc1ccc(COCC(F)(F)F)cc1)N[C@@H]1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C18H22F6N2O2/c19-17(20,21)11-28-10-13-6-4-12(5-7-13)9-25-16(27)26-15-3-1-2-14(8-15)18(22,23)24/h4-7,14-15H,1-3,8-11H2,(H2,25,26,27)/t14-,15-/m1/s1
InChIKeyOIFHRDWRZIUYNC-HUUCEWRRSA-N
MW412.37 g/mol
LogP4.69
Rot. Bonds6

About 1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea

1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 36965311) has the molecular formula C18H22F6N2O2 and a molecular weight of 412.37 g/mol. Its IUPAC name is 1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea
PubChem CID36965311
Molecular FormulaC18H22F6N2O2
Molecular Weight412.37 g/mol
Exact Mass412.16
IUPAC Name1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(NCc1ccc(COCC(F)(F)F)cc1)N[C@@H]1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C18H22F6N2O2/c19-17(20,21)11-28-10-13-6-4-12(5-7-13)9-25-16(27)26-15-3-1-2-14(8-15)18(22,23)24/h4-7,14-15H,1-3,8-11H2,(H2,25,26,27)/t14-,15-/m1/s1
InChIKeyOIFHRDWRZIUYNC-HUUCEWRRSA-N
XLogP4.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea with MolForge

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Related Compounds

1-benzyl-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
CID 32534298
1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24664664
1-phenylmethoxy-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
CID 36969496
N-cyclohexyl-2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111856506
2-(4-fluorophenyl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide
CID 47021134
1-(4-methylphenyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 17486584
2-(1-hydroxycyclopentyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide
CID 111430375
N-cyclohexyl-3-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111857867
1-benzyl-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 24664741
1-(3,4-dihydro-2H-chromen-3-yl)-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 126781918
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 110893358
3-amino-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 119699212

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea (CID 36965311) is 1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea is O=C(NCc1ccc(COCC(F)(F)F)cc1)N[C@@H]1CCC[C@@H](C(F)(F)F)C1.
What is the InChIKey of 1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is OIFHRDWRZIUYNC-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H22F6N2O2/c19-17(20,21)11-28-10-13-6-4-12(5-7-13)9-25-16(27)26-15-3-1-2-14(8-15)18(22,23)24/h4-7,14-15H,1-3,8-11H2,(H2,25,26,27)/t14-,15-/m1/s1.
What are the key properties of 1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea?
1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 412.37 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 36965311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).