1-[(2-methyloxolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea

C15H26F3N3O2 — CID 91650183

IUPAC1-[(2-methyloxolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
SMILESCC1(CNC(=O)NCC2CCN(CC(F)(F)F)CC2)CCCO1
InChIInChI=1S/C15H26F3N3O2/c1-14(5-2-8-23-14)10-20-13(22)19-9-12-3-6-21(7-4-12)11-15(16,17)18/h12H,2-11H2,1H3,(H2,19,20,22)
InChIKeyAXHUHFYYANVISM-UHFFFAOYSA-N
MW337.39 g/mol
LogP2.13
Rot. Bonds5

About 1-[(2-methyloxolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea

1-[(2-methyloxolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea (PubChem CID 91650183) has the molecular formula C15H26F3N3O2 and a molecular weight of 337.39 g/mol. Its IUPAC name is 1-[(2-methyloxolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2-methyloxolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
PubChem CID91650183
Molecular FormulaC15H26F3N3O2
Molecular Weight337.39 g/mol
Exact Mass337.20
IUPAC Name1-[(2-methyloxolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea
SMILESCC1(CNC(=O)NCC2CCN(CC(F)(F)F)CC2)CCCO1
InChIInChI=1S/C15H26F3N3O2/c1-14(5-2-8-23-14)10-20-13(22)19-9-12-3-6-21(7-4-12)11-15(16,17)18/h12H,2-11H2,1H3,(H2,19,20,22)
InChIKeyAXHUHFYYANVISM-UHFFFAOYSA-N
XLogP2.13
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyloxolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
The IUPAC name of 1-[(2-methyloxolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea (CID 91650183) is 1-[(2-methyloxolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-[(2-methyloxolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-[(2-methyloxolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea is CC1(CNC(=O)NCC2CCN(CC(F)(F)F)CC2)CCCO1.
What is the InChIKey of 1-[(2-methyloxolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
The InChIKey is AXHUHFYYANVISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3N3O2/c1-14(5-2-8-23-14)10-20-13(22)19-9-12-3-6-21(7-4-12)11-15(16,17)18/h12H,2-11H2,1H3,(H2,19,20,22).
What are the key properties of 1-[(2-methyloxolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea?
1-[(2-methyloxolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea has a molecular weight of 337.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyloxolan-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 91650183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).