1-[1-(3-chloro-2-pyridinyl)ethyl]-3-[1-(2-fluoroethyl)cyclobutyl]urea

C14H19ClFN3O — CID 166316896

IUPAC1-[1-(3-chloro-2-pyridinyl)ethyl]-3-[1-(2-fluoroethyl)cyclobutyl]urea
SMILESCC(NC(=O)NC1(CCF)CCC1)c1ncccc1Cl
InChIInChI=1S/C14H19ClFN3O/c1-10(12-11(15)4-2-9-17-12)18-13(20)19-14(7-8-16)5-3-6-14/h2,4,9-10H,3,5-8H2,1H3,(H2,18,19,20)
InChIKeyXOMBPERIFFKPFZ-UHFFFAOYSA-N
MW299.78 g/mol
LogP3.38
Rot. Bonds5

About 1-[1-(3-chloro-2-pyridinyl)ethyl]-3-[1-(2-fluoroethyl)cyclobutyl]urea

1-[1-(3-chloro-2-pyridinyl)ethyl]-3-[1-(2-fluoroethyl)cyclobutyl]urea (PubChem CID 166316896) has the molecular formula C14H19ClFN3O and a molecular weight of 299.78 g/mol. Its IUPAC name is 1-[1-(3-chloro-2-pyridinyl)ethyl]-3-[1-(2-fluoroethyl)cyclobutyl]urea.

Molecular Properties

Compound Name1-[1-(3-chloro-2-pyridinyl)ethyl]-3-[1-(2-fluoroethyl)cyclobutyl]urea
PubChem CID166316896
Molecular FormulaC14H19ClFN3O
Molecular Weight299.78 g/mol
Exact Mass299.12
IUPAC Name1-[1-(3-chloro-2-pyridinyl)ethyl]-3-[1-(2-fluoroethyl)cyclobutyl]urea
SMILESCC(NC(=O)NC1(CCF)CCC1)c1ncccc1Cl
InChIInChI=1S/C14H19ClFN3O/c1-10(12-11(15)4-2-9-17-12)18-13(20)19-14(7-8-16)5-3-6-14/h2,4,9-10H,3,5-8H2,1H3,(H2,18,19,20)
InChIKeyXOMBPERIFFKPFZ-UHFFFAOYSA-N
XLogP3.38
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-2-pyridinyl)ethyl]-3-[1-(2-fluoroethyl)cyclobutyl]urea?
The IUPAC name of 1-[1-(3-chloro-2-pyridinyl)ethyl]-3-[1-(2-fluoroethyl)cyclobutyl]urea (CID 166316896) is 1-[1-(3-chloro-2-pyridinyl)ethyl]-3-[1-(2-fluoroethyl)cyclobutyl]urea.
What is the SMILES notation for 1-[1-(3-chloro-2-pyridinyl)ethyl]-3-[1-(2-fluoroethyl)cyclobutyl]urea?
The canonical SMILES for 1-[1-(3-chloro-2-pyridinyl)ethyl]-3-[1-(2-fluoroethyl)cyclobutyl]urea is CC(NC(=O)NC1(CCF)CCC1)c1ncccc1Cl.
What is the InChIKey of 1-[1-(3-chloro-2-pyridinyl)ethyl]-3-[1-(2-fluoroethyl)cyclobutyl]urea?
The InChIKey is XOMBPERIFFKPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN3O/c1-10(12-11(15)4-2-9-17-12)18-13(20)19-14(7-8-16)5-3-6-14/h2,4,9-10H,3,5-8H2,1H3,(H2,18,19,20).
What are the key properties of 1-[1-(3-chloro-2-pyridinyl)ethyl]-3-[1-(2-fluoroethyl)cyclobutyl]urea?
1-[1-(3-chloro-2-pyridinyl)ethyl]-3-[1-(2-fluoroethyl)cyclobutyl]urea has a molecular weight of 299.78 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-2-pyridinyl)ethyl]-3-[1-(2-fluoroethyl)cyclobutyl]urea is sourced from PubChem (CID 166316896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).