1-[[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen

C13H17F6N3O2 — CID 168892288

IUPAC1-[[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen
SMILESO=C(NCc1cc(OC(F)F)ncc1F)NC1CC(C(F)(F)F)C1.[H][H].[H][H]
InChIInChI=1S/C13H13F6N3O2.2H2/c14-9-5-20-10(24-11(15)16)1-6(9)4-21-12(23)22-8-2-7(3-8)13(17,18)19;;/h1,5,7-8,11H,2-4H2,(H2,21,22,23);2*1H
InChIKeyXCUBTODLYPZVJC-UHFFFAOYSA-N
MW361.29 g/mol
LogP3.45
Rot. Bonds5

About 1-[[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen

1-[[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen (PubChem CID 168892288) has the molecular formula C13H17F6N3O2 and a molecular weight of 361.29 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen
PubChem CID168892288
Molecular FormulaC13H17F6N3O2
Molecular Weight361.29 g/mol
Exact Mass361.12
IUPAC Name1-[[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen
SMILESO=C(NCc1cc(OC(F)F)ncc1F)NC1CC(C(F)(F)F)C1.[H][H].[H][H]
InChIInChI=1S/C13H13F6N3O2.2H2/c14-9-5-20-10(24-11(15)16)1-6(9)4-21-12(23)22-8-2-7(3-8)13(17,18)19;;/h1,5,7-8,11H,2-4H2,(H2,21,22,23);2*1H
InChIKeyXCUBTODLYPZVJC-UHFFFAOYSA-N
XLogP3.45
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen?
The IUPAC name of 1-[[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen (CID 168892288) is 1-[[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen?
The canonical SMILES for 1-[[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen is O=C(NCc1cc(OC(F)F)ncc1F)NC1CC(C(F)(F)F)C1.[H][H].[H][H].
What is the InChIKey of 1-[[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen?
The InChIKey is XCUBTODLYPZVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6N3O2.2H2/c14-9-5-20-10(24-11(15)16)1-6(9)4-21-12(23)22-8-2-7(3-8)13(17,18)19;;/h1,5,7-8,11H,2-4H2,(H2,21,22,23);2*1H.
What are the key properties of 1-[[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen?
1-[[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen has a molecular weight of 361.29 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)-5-fluoro-4-pyridinyl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]urea;molecular hydrogen is sourced from PubChem (CID 168892288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).