3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea

C25H32FN3O2 — CID 165162690

IUPAC3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(N(Cc2ccc(F)cc2)C(=O)NCc2ccc3c(c2)CC(C)(C)O3)CC1
InChIInChI=1S/C25H32FN3O2/c1-25(2)15-20-14-19(6-9-23(20)31-25)16-27-24(30)29(22-10-12-28(3)13-11-22)17-18-4-7-21(26)8-5-18/h4-9,14,22H,10-13,15-17H2,1-3H3,(H,27,30)
InChIKeyZVMBOTDFKQXEDW-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.35
Rot. Bonds5

About 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea

3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea (PubChem CID 165162690) has the molecular formula C25H32FN3O2 and a molecular weight of 425.55 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
PubChem CID165162690
Molecular FormulaC25H32FN3O2
Molecular Weight425.55 g/mol
Exact Mass425.25
IUPAC Name3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(N(Cc2ccc(F)cc2)C(=O)NCc2ccc3c(c2)CC(C)(C)O3)CC1
InChIInChI=1S/C25H32FN3O2/c1-25(2)15-20-14-19(6-9-23(20)31-25)16-27-24(30)29(22-10-12-28(3)13-11-22)17-18-4-7-21(26)8-5-18/h4-9,14,22H,10-13,15-17H2,1-3H3,(H,27,30)
InChIKeyZVMBOTDFKQXEDW-UHFFFAOYSA-N
XLogP4.35
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea (CID 165162690) is 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea is CN1CCC(N(Cc2ccc(F)cc2)C(=O)NCc2ccc3c(c2)CC(C)(C)O3)CC1.
What is the InChIKey of 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is ZVMBOTDFKQXEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O2/c1-25(2)15-20-14-19(6-9-23(20)31-25)16-27-24(30)29(22-10-12-28(3)13-11-22)17-18-4-7-21(26)8-5-18/h4-9,14,22H,10-13,15-17H2,1-3H3,(H,27,30).
What are the key properties of 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea?
3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 425.55 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 165162690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).