1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(1-ethylpyrrolidin-3-yl)urea

C15H20F3N3O — CID 154763718

IUPAC1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(1-ethylpyrrolidin-3-yl)urea
SMILESCCN1CCC(NC(=O)NCC(F)(F)c2ccc(F)cc2)C1
InChIInChI=1S/C15H20F3N3O/c1-2-21-8-7-13(9-21)20-14(22)19-10-15(17,18)11-3-5-12(16)6-4-11/h3-6,13H,2,7-10H2,1H3,(H2,19,20,22)
InChIKeyVYKMMGSUCBXKKY-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.31
Rot. Bonds5

About 1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(1-ethylpyrrolidin-3-yl)urea

1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(1-ethylpyrrolidin-3-yl)urea (PubChem CID 154763718) has the molecular formula C15H20F3N3O and a molecular weight of 315.34 g/mol. Its IUPAC name is 1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(1-ethylpyrrolidin-3-yl)urea.

Molecular Properties

Compound Name1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(1-ethylpyrrolidin-3-yl)urea
PubChem CID154763718
Molecular FormulaC15H20F3N3O
Molecular Weight315.34 g/mol
Exact Mass315.16
IUPAC Name1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(1-ethylpyrrolidin-3-yl)urea
SMILESCCN1CCC(NC(=O)NCC(F)(F)c2ccc(F)cc2)C1
InChIInChI=1S/C15H20F3N3O/c1-2-21-8-7-13(9-21)20-14(22)19-10-15(17,18)11-3-5-12(16)6-4-11/h3-6,13H,2,7-10H2,1H3,(H2,19,20,22)
InChIKeyVYKMMGSUCBXKKY-UHFFFAOYSA-N
XLogP2.31
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(1-ethylpyrrolidin-3-yl)urea?
The IUPAC name of 1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(1-ethylpyrrolidin-3-yl)urea (CID 154763718) is 1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(1-ethylpyrrolidin-3-yl)urea.
What is the SMILES notation for 1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(1-ethylpyrrolidin-3-yl)urea?
The canonical SMILES for 1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(1-ethylpyrrolidin-3-yl)urea is CCN1CCC(NC(=O)NCC(F)(F)c2ccc(F)cc2)C1.
What is the InChIKey of 1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(1-ethylpyrrolidin-3-yl)urea?
The InChIKey is VYKMMGSUCBXKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O/c1-2-21-8-7-13(9-21)20-14(22)19-10-15(17,18)11-3-5-12(16)6-4-11/h3-6,13H,2,7-10H2,1H3,(H2,19,20,22).
What are the key properties of 1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(1-ethylpyrrolidin-3-yl)urea?
1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(1-ethylpyrrolidin-3-yl)urea has a molecular weight of 315.34 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]-3-(1-ethylpyrrolidin-3-yl)urea is sourced from PubChem (CID 154763718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).