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

C25H34FN3O2 — CID 59842547

IUPAC3-[[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
SMILES[2H]c1c([2H])c(CN(C(=O)NCc2ccc(OC([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc2)C2CC([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])C2)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)/i1D3,2D3,3D3,4D,5D,8D,9D,14D2,15D2,18D2,19D
InChIKeyRKEWSXXUOLRFBX-HZHAULHASA-N
MW447.69 g/mol
LogP4.67
Rot. Bonds11

About 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

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 (PubChem CID 59842547) has the molecular formula C25H34FN3O2 and a molecular weight of 447.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID59842547
Molecular FormulaC25H34FN3O2
Molecular Weight447.69 g/mol
Exact Mass447.39
IUPAC Name3-[[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
SMILES[2H]c1c([2H])c(CN(C(=O)NCc2ccc(OC([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc2)C2CC([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])C2)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)/i1D3,2D3,3D3,4D,5D,8D,9D,14D2,15D2,18D2,19D
InChIKeyRKEWSXXUOLRFBX-HZHAULHASA-N
XLogP4.67
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.69
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c(CN(C(=O)NCc2ccc(OC([2H])([2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cc2)C2CC([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])C2)c([2H])c([2H])c1F.
What is the InChIKey of 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?
The InChIKey is RKEWSXXUOLRFBX-HZHAULHASA-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)/i1D3,2D3,3D3,4D,5D,8D,9D,14D2,15D2,18D2,19D.
What are the key properties of 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?
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 has a molecular weight of 447.69 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59842547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).