1-[6-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-benzodioxol-5-yl]-3-(3-methoxyphenyl)urea

C28H30FN3O4 — CID 10917990

IUPAC1-[6-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-benzodioxol-5-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2cc3c(cc2CN2CCC(Cc4ccc(F)cc4)CC2)OCO3)c1
InChIInChI=1S/C28H30FN3O4/c1-34-24-4-2-3-23(15-24)30-28(33)31-25-16-27-26(35-18-36-27)14-21(25)17-32-11-9-20(10-12-32)13-19-5-7-22(29)8-6-19/h2-8,14-16,20H,9-13,17-18H2,1H3,(H2,30,31,33)
InChIKeyHWJJZMUNJJXTRC-UHFFFAOYSA-N
MW491.56 g/mol
LogP5.66
Rot. Bonds7

About 1-[6-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-benzodioxol-5-yl]-3-(3-methoxyphenyl)urea

1-[6-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-benzodioxol-5-yl]-3-(3-methoxyphenyl)urea (PubChem CID 10917990) has the molecular formula C28H30FN3O4 and a molecular weight of 491.56 g/mol. Its IUPAC name is 1-[6-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-benzodioxol-5-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[6-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-benzodioxol-5-yl]-3-(3-methoxyphenyl)urea
PubChem CID10917990
Molecular FormulaC28H30FN3O4
Molecular Weight491.56 g/mol
Exact Mass491.22
IUPAC Name1-[6-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-benzodioxol-5-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2cc3c(cc2CN2CCC(Cc4ccc(F)cc4)CC2)OCO3)c1
InChIInChI=1S/C28H30FN3O4/c1-34-24-4-2-3-23(15-24)30-28(33)31-25-16-27-26(35-18-36-27)14-21(25)17-32-11-9-20(10-12-32)13-19-5-7-22(29)8-6-19/h2-8,14-16,20H,9-13,17-18H2,1H3,(H2,30,31,33)
InChIKeyHWJJZMUNJJXTRC-UHFFFAOYSA-N
XLogP5.66
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.56
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-benzodioxol-5-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[6-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-benzodioxol-5-yl]-3-(3-methoxyphenyl)urea (CID 10917990) is 1-[6-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-benzodioxol-5-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[6-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-benzodioxol-5-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[6-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-benzodioxol-5-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2cc3c(cc2CN2CCC(Cc4ccc(F)cc4)CC2)OCO3)c1.
What is the InChIKey of 1-[6-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-benzodioxol-5-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is HWJJZMUNJJXTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O4/c1-34-24-4-2-3-23(15-24)30-28(33)31-25-16-27-26(35-18-36-27)14-21(25)17-32-11-9-20(10-12-32)13-19-5-7-22(29)8-6-19/h2-8,14-16,20H,9-13,17-18H2,1H3,(H2,30,31,33).
What are the key properties of 1-[6-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-benzodioxol-5-yl]-3-(3-methoxyphenyl)urea?
1-[6-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-benzodioxol-5-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 491.56 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-1,3-benzodioxol-5-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 10917990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).