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1-[3-(trifluoromethyl)cyclobutyl]-3-[[2-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]methyl]urea

C15H17F6N3O2 — CID 168892368

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[3-(trifluoromethyl)cyclobutyl]-3-[[2-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]methyl]urea
SMILESCC(Oc1cc(CNC(=O)NC2CC(C(F)(F)F)C2)ccn1)C(F)(F)F
InChIInChI=1S/C15H17F6N3O2/c1-8(14(16,17)18)26-12-4-9(2-3-22-12)7-23-13(25)24-11-5-10(6-11)15(19,20)21/h2-4,8,10-11H,5-7H2,1H3,(H2,23,24,25)
InChIKeyOYJZRQPTLHKGST-UHFFFAOYSA-N
MW385.31 g/mol
LogP3.55
Rot. Bonds5

About 1-[3-(trifluoromethyl)cyclobutyl]-3-[[2-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]methyl]urea

1-[3-(trifluoromethyl)cyclobutyl]-3-[[2-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]methyl]urea (PubChem CID 168892368) has the molecular formula C15H17F6N3O2 and a molecular weight of 385.31 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)cyclobutyl]-3-[[2-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)cyclobutyl]-3-[[2-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]methyl]urea
PubChem CID168892368
Molecular FormulaC15H17F6N3O2
Molecular Weight385.31 g/mol
Exact Mass385.12
IUPAC Name1-[3-(trifluoromethyl)cyclobutyl]-3-[[2-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]methyl]urea
SMILESCC(Oc1cc(CNC(=O)NC2CC(C(F)(F)F)C2)ccn1)C(F)(F)F
InChIInChI=1S/C15H17F6N3O2/c1-8(14(16,17)18)26-12-4-9(2-3-22-12)7-23-13(25)24-11-5-10(6-11)15(19,20)21/h2-4,8,10-11H,5-7H2,1H3,(H2,23,24,25)
InChIKeyOYJZRQPTLHKGST-UHFFFAOYSA-N
XLogP3.55
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)cyclobutyl]-3-[[2-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]methyl]urea?
The IUPAC name of 1-[3-(trifluoromethyl)cyclobutyl]-3-[[2-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]methyl]urea (CID 168892368) is 1-[3-(trifluoromethyl)cyclobutyl]-3-[[2-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[3-(trifluoromethyl)cyclobutyl]-3-[[2-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]methyl]urea?
The canonical SMILES for 1-[3-(trifluoromethyl)cyclobutyl]-3-[[2-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]methyl]urea is CC(Oc1cc(CNC(=O)NC2CC(C(F)(F)F)C2)ccn1)C(F)(F)F.
What is the InChIKey of 1-[3-(trifluoromethyl)cyclobutyl]-3-[[2-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]methyl]urea?
The InChIKey is OYJZRQPTLHKGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F6N3O2/c1-8(14(16,17)18)26-12-4-9(2-3-22-12)7-23-13(25)24-11-5-10(6-11)15(19,20)21/h2-4,8,10-11H,5-7H2,1H3,(H2,23,24,25).
What are the key properties of 1-[3-(trifluoromethyl)cyclobutyl]-3-[[2-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]methyl]urea?
1-[3-(trifluoromethyl)cyclobutyl]-3-[[2-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]methyl]urea has a molecular weight of 385.31 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)cyclobutyl]-3-[[2-(1,1,1-trifluoropropan-2-yloxy)-4-pyridinyl]methyl]urea is sourced from PubChem (CID 168892368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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