1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-1-(4-fluorophenyl)-3-propylurea

C22H32FN3O — CID 11951213

IUPAC1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-1-(4-fluorophenyl)-3-propylurea
SMILESCCCNC(=O)N(c1ccc(F)cc1)C1CCN(C2CC3CCC2C3)CC1
InChIInChI=1S/C22H32FN3O/c1-2-11-24-22(27)26(19-7-5-18(23)6-8-19)20-9-12-25(13-10-20)21-15-16-3-4-17(21)14-16/h5-8,16-17,20-21H,2-4,9-15H2,1H3,(H,24,27)
InChIKeyIQZQIYRNWMTYCO-UHFFFAOYSA-N
MW373.52 g/mol
LogP4.40
Rot. Bonds5

About 1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-1-(4-fluorophenyl)-3-propylurea

1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-1-(4-fluorophenyl)-3-propylurea (PubChem CID 11951213) has the molecular formula C22H32FN3O and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-1-(4-fluorophenyl)-3-propylurea.

Molecular Properties

Compound Name1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-1-(4-fluorophenyl)-3-propylurea
PubChem CID11951213
Molecular FormulaC22H32FN3O
Molecular Weight373.52 g/mol
Exact Mass373.25
IUPAC Name1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-1-(4-fluorophenyl)-3-propylurea
SMILESCCCNC(=O)N(c1ccc(F)cc1)C1CCN(C2CC3CCC2C3)CC1
InChIInChI=1S/C22H32FN3O/c1-2-11-24-22(27)26(19-7-5-18(23)6-8-19)20-9-12-25(13-10-20)21-15-16-3-4-17(21)14-16/h5-8,16-17,20-21H,2-4,9-15H2,1H3,(H,24,27)
InChIKeyIQZQIYRNWMTYCO-UHFFFAOYSA-N
XLogP4.40
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-1-(4-fluorophenyl)-3-propylurea?
The IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-1-(4-fluorophenyl)-3-propylurea (CID 11951213) is 1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-1-(4-fluorophenyl)-3-propylurea.
What is the SMILES notation for 1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-1-(4-fluorophenyl)-3-propylurea?
The canonical SMILES for 1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-1-(4-fluorophenyl)-3-propylurea is CCCNC(=O)N(c1ccc(F)cc1)C1CCN(C2CC3CCC2C3)CC1.
What is the InChIKey of 1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-1-(4-fluorophenyl)-3-propylurea?
The InChIKey is IQZQIYRNWMTYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O/c1-2-11-24-22(27)26(19-7-5-18(23)6-8-19)20-9-12-25(13-10-20)21-15-16-3-4-17(21)14-16/h5-8,16-17,20-21H,2-4,9-15H2,1H3,(H,24,27).
What are the key properties of 1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-1-(4-fluorophenyl)-3-propylurea?
1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-1-(4-fluorophenyl)-3-propylurea has a molecular weight of 373.52 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bicyclo[2.2.1]heptanyl)piperidin-4-yl]-1-(4-fluorophenyl)-3-propylurea is sourced from PubChem (CID 11951213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).