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

C25H34FN3O2 — CID 25159886

IUPAC3-[[4-(2-methylpropoxy)phenyl]methyl]-1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]-1-(2,2,6-trideuterio-1-methylpiperidin-4-yl)urea
SMILES[2H]c1c([2H])c(CN(C(=O)NCc2ccc(OCC(C)C)cc2)C2CC([2H])N(C)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)/i4D,5D,8D,9D,14D,15D2
InChIKeyRKEWSXXUOLRFBX-CKPSHHSESA-N
MW434.61 g/mol
LogP4.67
Rot. Bonds8

About 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

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 (PubChem CID 25159886) has the molecular formula C25H34FN3O2 and a molecular weight of 434.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[4-(2-methylpropoxy)phenyl]methyl]-1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]-1-(2,2,6-trideuterio-1-methylpiperidin-4-yl)urea
PubChem CID25159886
Molecular FormulaC25H34FN3O2
Molecular Weight434.61 g/mol
Exact Mass434.31
IUPAC Name3-[[4-(2-methylpropoxy)phenyl]methyl]-1-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]-1-(2,2,6-trideuterio-1-methylpiperidin-4-yl)urea
SMILES[2H]c1c([2H])c(CN(C(=O)NCc2ccc(OCC(C)C)cc2)C2CC([2H])N(C)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)/i4D,5D,8D,9D,14D,15D2
InChIKeyRKEWSXXUOLRFBX-CKPSHHSESA-N
XLogP4.67
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
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-[(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
1-[dideuterio-(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-[1-(trideuteriomethyl)piperidin-4-yl]urea
CID 25159373
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-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;hydrochloride
CID 10482665
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c(CN(C(=O)NCc2ccc(OCC(C)C)cc2)C2CC([2H])N(C)C([2H])([2H])C2)c([2H])c([2H])c1F.
What is the InChIKey of 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?
The InChIKey is RKEWSXXUOLRFBX-CKPSHHSESA-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)/i4D,5D,8D,9D,14D,15D2.
What are the key properties of 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?
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 has a molecular weight of 434.61 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25159886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).