1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(difluoromethyl)cyclobutyl]urea

C13H15F4N3O2 — CID 168892367

IUPAC1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(difluoromethyl)cyclobutyl]urea
SMILESO=C(NCc1ccnc(OC(F)F)c1)NC1CC(C(F)F)C1
InChIInChI=1S/C13H15F4N3O2/c14-11(15)8-4-9(5-8)20-13(21)19-6-7-1-2-18-10(3-7)22-12(16)17/h1-3,8-9,11-12H,4-6H2,(H2,19,20,21)
InChIKeyMKNNCEDLEZXFAP-UHFFFAOYSA-N
MW321.27 g/mol
LogP2.53
Rot. Bonds6

About 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(difluoromethyl)cyclobutyl]urea

1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(difluoromethyl)cyclobutyl]urea (PubChem CID 168892367) has the molecular formula C13H15F4N3O2 and a molecular weight of 321.27 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(difluoromethyl)cyclobutyl]urea.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(difluoromethyl)cyclobutyl]urea
PubChem CID168892367
Molecular FormulaC13H15F4N3O2
Molecular Weight321.27 g/mol
Exact Mass321.11
IUPAC Name1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(difluoromethyl)cyclobutyl]urea
SMILESO=C(NCc1ccnc(OC(F)F)c1)NC1CC(C(F)F)C1
InChIInChI=1S/C13H15F4N3O2/c14-11(15)8-4-9(5-8)20-13(21)19-6-7-1-2-18-10(3-7)22-12(16)17/h1-3,8-9,11-12H,4-6H2,(H2,19,20,21)
InChIKeyMKNNCEDLEZXFAP-UHFFFAOYSA-N
XLogP2.53
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethylcyclobutyl)urea
CID 168892460
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3-ethynylcyclobutyl)urea
CID 168892654
1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;difluoromethane;molecular hydrogen
CID 168892522
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-(3,3-dimethylcyclobutyl)urea;molecular hydrogen
CID 168892298
1-[(1R)-3,3-difluorocyclohexyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea
CID 168892590
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-spiro[3.4]octan-7-ylurea
CID 168891882
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,2R)-2-hydroxycyclopentyl]urea
CID 168892641
1-[(1S,5S)-2-bicyclo[3.2.0]heptanyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;molecular hydrogen
CID 168892249
1-cyclopentyl-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea;1,1-difluoropropan-1-ol;ethane;molecular hydrogen
CID 168892336
1-[3-(trifluoromethyl)cyclobutyl]-3-[[2-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]methyl]urea
CID 168892368
1-[(1R)-3-butyl-3-fluorocyclopentyl]-3-[[2-(difluoromethoxy)-4-pyridinyl]methyl]urea
CID 168892193
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[(1S,5R,6R)-7-oxo-6-bicyclo[3.2.0]heptanyl]urea
CID 168892244

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(difluoromethyl)cyclobutyl]urea?
The IUPAC name of 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(difluoromethyl)cyclobutyl]urea (CID 168892367) is 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(difluoromethyl)cyclobutyl]urea.
What is the SMILES notation for 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(difluoromethyl)cyclobutyl]urea?
The canonical SMILES for 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(difluoromethyl)cyclobutyl]urea is O=C(NCc1ccnc(OC(F)F)c1)NC1CC(C(F)F)C1.
What is the InChIKey of 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(difluoromethyl)cyclobutyl]urea?
The InChIKey is MKNNCEDLEZXFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4N3O2/c14-11(15)8-4-9(5-8)20-13(21)19-6-7-1-2-18-10(3-7)22-12(16)17/h1-3,8-9,11-12H,4-6H2,(H2,19,20,21).
What are the key properties of 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(difluoromethyl)cyclobutyl]urea?
1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(difluoromethyl)cyclobutyl]urea has a molecular weight of 321.27 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)-4-pyridinyl]methyl]-3-[3-(difluoromethyl)cyclobutyl]urea is sourced from PubChem (CID 168892367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).