1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea

C28H32FN3O3 — CID 10906911

IUPAC1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc(CO)cc2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C28H32FN3O3/c1-35-26-4-2-3-25(17-26)30-28(34)31-27-10-7-22(19-33)16-23(27)18-32-13-11-21(12-14-32)15-20-5-8-24(29)9-6-20/h2-10,16-17,21,33H,11-15,18-19H2,1H3,(H2,30,31,34)
InChIKeyDWMDOQUSAMOMIZ-UHFFFAOYSA-N
MW477.58 g/mol
LogP5.43
Rot. Bonds8

About 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea

1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea (PubChem CID 10906911) has the molecular formula C28H32FN3O3 and a molecular weight of 477.58 g/mol. Its IUPAC name is 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea
PubChem CID10906911
Molecular FormulaC28H32FN3O3
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC Name1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc(CO)cc2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C28H32FN3O3/c1-35-26-4-2-3-25(17-26)30-28(34)31-27-10-7-22(19-33)16-23(27)18-32-13-11-21(12-14-32)15-20-5-8-24(29)9-6-20/h2-10,16-17,21,33H,11-15,18-19H2,1H3,(H2,30,31,34)
InChIKeyDWMDOQUSAMOMIZ-UHFFFAOYSA-N
XLogP5.43
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea (CID 10906911) is 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2ccc(CO)cc2CN2CCC(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea?
The InChIKey is DWMDOQUSAMOMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3/c1-35-26-4-2-3-25(17-26)30-28(34)31-27-10-7-22(19-33)16-23(27)18-32-13-11-21(12-14-32)15-20-5-8-24(29)9-6-20/h2-10,16-17,21,33H,11-15,18-19H2,1H3,(H2,30,31,34).
What are the key properties of 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea?
1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea has a molecular weight of 477.58 g/mol, XLogP of 5.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 10906911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).