1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea

C21H26FN3O2 — CID 86996500

IUPAC1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
SMILESO=C(NCC(O)c1ccc(F)cc1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C21H26FN3O2/c22-18-10-8-17(9-11-18)20(26)15-24-21(27)23-14-19(25-12-4-5-13-25)16-6-2-1-3-7-16/h1-3,6-11,19-20,26H,4-5,12-15H2,(H2,23,24,27)
InChIKeyZJEBWMJPTKPQAV-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.00
Rot. Bonds7

About 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea

1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea (PubChem CID 86996500) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
PubChem CID86996500
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea
SMILESO=C(NCC(O)c1ccc(F)cc1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C21H26FN3O2/c22-18-10-8-17(9-11-18)20(26)15-24-21(27)23-14-19(25-12-4-5-13-25)16-6-2-1-3-7-16/h1-3,6-11,19-20,26H,4-5,12-15H2,(H2,23,24,27)
InChIKeyZJEBWMJPTKPQAV-UHFFFAOYSA-N
XLogP3.00
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea (CID 86996500) is 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea is O=C(NCC(O)c1ccc(F)cc1)NCC(c1ccccc1)N1CCCC1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea?
The InChIKey is ZJEBWMJPTKPQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c22-18-10-8-17(9-11-18)20(26)15-24-21(27)23-14-19(25-12-4-5-13-25)16-6-2-1-3-7-16/h1-3,6-11,19-20,26H,4-5,12-15H2,(H2,23,24,27).
What are the key properties of 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea?
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea has a molecular weight of 371.46 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 86996500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).