1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]-3-[[2,3,5,6-tetradeuterio-4-(2-methylpropoxy)phenyl]methyl]-1-[1-(trideuteriomethyl)piperidin-4-yl]urea

C25H34FN3O2 — CID 59842604

IUPAC1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]-3-[[2,3,5,6-tetradeuterio-4-(2-methylpropoxy)phenyl]methyl]-1-[1-(trideuteriomethyl)piperidin-4-yl]urea
SMILES[2H]c1c([2H])c(CN(C(=O)NCc2c([2H])c([2H])c(OCC(C)C)c([2H])c2[2H])C2CCN(C([2H])([2H])[2H])CC2)c([2H])c([2H])c1F
InChIInChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)/i3D3,4D,5D,6D,7D,8D,9D,10D,11D
InChIKeyRKEWSXXUOLRFBX-GQRRUETMSA-N
MW438.63 g/mol
LogP4.67
Rot. Bonds9

About 1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]-3-[[2,3,5,6-tetradeuterio-4-(2-methylpropoxy)phenyl]methyl]-1-[1-(trideuteriomethyl)piperidin-4-yl]urea

1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]-3-[[2,3,5,6-tetradeuterio-4-(2-methylpropoxy)phenyl]methyl]-1-[1-(trideuteriomethyl)piperidin-4-yl]urea (PubChem CID 59842604) has the molecular formula C25H34FN3O2 and a molecular weight of 438.63 g/mol. Its IUPAC name is 1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]-3-[[2,3,5,6-tetradeuterio-4-(2-methylpropoxy)phenyl]methyl]-1-[1-(trideuteriomethyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]-3-[[2,3,5,6-tetradeuterio-4-(2-methylpropoxy)phenyl]methyl]-1-[1-(trideuteriomethyl)piperidin-4-yl]urea
PubChem CID59842604
Molecular FormulaC25H34FN3O2
Molecular Weight438.63 g/mol
Exact Mass438.33
IUPAC Name1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]-3-[[2,3,5,6-tetradeuterio-4-(2-methylpropoxy)phenyl]methyl]-1-[1-(trideuteriomethyl)piperidin-4-yl]urea
SMILES[2H]c1c([2H])c(CN(C(=O)NCc2c([2H])c([2H])c(OCC(C)C)c([2H])c2[2H])C2CCN(C([2H])([2H])[2H])CC2)c([2H])c([2H])c1F
InChIInChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)/i3D3,4D,5D,6D,7D,8D,9D,10D,11D
InChIKeyRKEWSXXUOLRFBX-GQRRUETMSA-N
XLogP4.67
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.63
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]-3-[[2,3,5,6-tetradeuterio-4-(2-methylpropoxy)phenyl]methyl]-1-[1-(trideuteriomethyl)piperidin-4-yl]urea with MolForge

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Related Compounds

1-[dideuterio-(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-[1-(trideuteriomethyl)piperidin-4-yl]urea
CID 25159373
1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]-3-[[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propoxy]phenyl]methyl]-1-[2,2,6,6-tetradeuterio-1-(trideuteriomethyl)piperidin-4-yl]urea
CID 59842512
3-[[4-(2-methylpropoxy)phenyl]methyl]-1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]-1-(2,2,6-trideuterio-1-methylpiperidin-4-yl)urea
CID 25159886
3-[[4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propoxy]phenyl]methyl]-1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]-1-[2,2,6,6-tetradeuterio-1-(trideuteriomethyl)piperidin-4-yl]urea
CID 59842547
1-[dideuterio-(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]-3-[[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propoxy]phenyl]methyl]-1-[2,2,6,6-tetradeuterio-1-(trideuteriomethyl)piperidin-4-yl]urea
CID 59842635
but-2-enedioic acid;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 66861998
(E)-but-2-enedioic acid;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 66861997
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2-hydroxyethanesulfonic acid
CID 11713756
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2-hydroxy-2-phenylacetic acid
CID 11699840
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 142534769
methyl 3-[4-[[[(4-fluorophenyl)methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 46909551
1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea
CID 143567878

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]-3-[[2,3,5,6-tetradeuterio-4-(2-methylpropoxy)phenyl]methyl]-1-[1-(trideuteriomethyl)piperidin-4-yl]urea?
The IUPAC name of 1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]-3-[[2,3,5,6-tetradeuterio-4-(2-methylpropoxy)phenyl]methyl]-1-[1-(trideuteriomethyl)piperidin-4-yl]urea (CID 59842604) is 1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]-3-[[2,3,5,6-tetradeuterio-4-(2-methylpropoxy)phenyl]methyl]-1-[1-(trideuteriomethyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]-3-[[2,3,5,6-tetradeuterio-4-(2-methylpropoxy)phenyl]methyl]-1-[1-(trideuteriomethyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]-3-[[2,3,5,6-tetradeuterio-4-(2-methylpropoxy)phenyl]methyl]-1-[1-(trideuteriomethyl)piperidin-4-yl]urea is [2H]c1c([2H])c(CN(C(=O)NCc2c([2H])c([2H])c(OCC(C)C)c([2H])c2[2H])C2CCN(C([2H])([2H])[2H])CC2)c([2H])c([2H])c1F.
What is the InChIKey of 1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]-3-[[2,3,5,6-tetradeuterio-4-(2-methylpropoxy)phenyl]methyl]-1-[1-(trideuteriomethyl)piperidin-4-yl]urea?
The InChIKey is RKEWSXXUOLRFBX-GQRRUETMSA-N. The full InChI is InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)/i3D3,4D,5D,6D,7D,8D,9D,10D,11D.
What are the key properties of 1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]-3-[[2,3,5,6-tetradeuterio-4-(2-methylpropoxy)phenyl]methyl]-1-[1-(trideuteriomethyl)piperidin-4-yl]urea?
1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]-3-[[2,3,5,6-tetradeuterio-4-(2-methylpropoxy)phenyl]methyl]-1-[1-(trideuteriomethyl)piperidin-4-yl]urea has a molecular weight of 438.63 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]-3-[[2,3,5,6-tetradeuterio-4-(2-methylpropoxy)phenyl]methyl]-1-[1-(trideuteriomethyl)piperidin-4-yl]urea is sourced from PubChem (CID 59842604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).