3-[(2-fluorophenyl)methyl]-1-[5-[5-(4-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methylurea

C23H30F2N4O — CID 52989831

IUPAC3-[(2-fluorophenyl)methyl]-1-[5-[5-(4-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methylurea
SMILESCN(CCCCCC1CC(c2ccc(F)cc2)NN1)C(=O)NCc1ccccc1F
InChIInChI=1S/C23H30F2N4O/c1-29(23(30)26-16-18-7-4-5-9-21(18)25)14-6-2-3-8-20-15-22(28-27-20)17-10-12-19(24)13-11-17/h4-5,7,9-13,20,22,27-28H,2-3,6,8,14-16H2,1H3,(H,26,30)
InChIKeyFQKRSGKMFKAVIJ-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.27
Rot. Bonds9

About 3-[(2-fluorophenyl)methyl]-1-[5-[5-(4-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methylurea

3-[(2-fluorophenyl)methyl]-1-[5-[5-(4-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methylurea (PubChem CID 52989831) has the molecular formula C23H30F2N4O and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-1-[5-[5-(4-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methylurea.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-1-[5-[5-(4-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methylurea
PubChem CID52989831
Molecular FormulaC23H30F2N4O
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name3-[(2-fluorophenyl)methyl]-1-[5-[5-(4-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methylurea
SMILESCN(CCCCCC1CC(c2ccc(F)cc2)NN1)C(=O)NCc1ccccc1F
InChIInChI=1S/C23H30F2N4O/c1-29(23(30)26-16-18-7-4-5-9-21(18)25)14-6-2-3-8-20-15-22(28-27-20)17-10-12-19(24)13-11-17/h4-5,7,9-13,20,22,27-28H,2-3,6,8,14-16H2,1H3,(H,26,30)
InChIKeyFQKRSGKMFKAVIJ-UHFFFAOYSA-N
XLogP4.27
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-1-[5-[5-(4-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methylurea?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-1-[5-[5-(4-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methylurea (CID 52989831) is 3-[(2-fluorophenyl)methyl]-1-[5-[5-(4-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methylurea.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-1-[5-[5-(4-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methylurea?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-1-[5-[5-(4-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methylurea is CN(CCCCCC1CC(c2ccc(F)cc2)NN1)C(=O)NCc1ccccc1F.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-1-[5-[5-(4-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methylurea?
The InChIKey is FQKRSGKMFKAVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O/c1-29(23(30)26-16-18-7-4-5-9-21(18)25)14-6-2-3-8-20-15-22(28-27-20)17-10-12-19(24)13-11-17/h4-5,7,9-13,20,22,27-28H,2-3,6,8,14-16H2,1H3,(H,26,30).
What are the key properties of 3-[(2-fluorophenyl)methyl]-1-[5-[5-(4-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methylurea?
3-[(2-fluorophenyl)methyl]-1-[5-[5-(4-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methylurea has a molecular weight of 416.52 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-1-[5-[5-(4-fluorophenyl)pyrazolidin-3-yl]pentyl]-1-methylurea is sourced from PubChem (CID 52989831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).