3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea

C15H27F2N3O2 — CID 95762780

IUPAC3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea
SMILESCCN(C[C@H]1CCCO1)C(=O)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C15H27F2N3O2/c1-2-20(10-13-4-3-9-22-13)15(21)18-12-5-7-19(8-6-12)11-14(16)17/h12-14H,2-11H2,1H3,(H,18,21)/t13-/m1/s1
InChIKeyBFRAWHUWBVVJBD-CYBMUJFWSA-N
MW319.40 g/mol
LogP1.93
Rot. Bonds6

About 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea

3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea (PubChem CID 95762780) has the molecular formula C15H27F2N3O2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea
PubChem CID95762780
Molecular FormulaC15H27F2N3O2
Molecular Weight319.40 g/mol
Exact Mass319.21
IUPAC Name3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea
SMILESCCN(C[C@H]1CCCO1)C(=O)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C15H27F2N3O2/c1-2-20(10-13-4-3-9-22-13)15(21)18-12-5-7-19(8-6-12)11-14(16)17/h12-14H,2-11H2,1H3,(H,18,21)/t13-/m1/s1
InChIKeyBFRAWHUWBVVJBD-CYBMUJFWSA-N
XLogP1.93
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea?
The IUPAC name of 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea (CID 95762780) is 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea is CCN(C[C@H]1CCCO1)C(=O)NC1CCN(CC(F)F)CC1.
What is the InChIKey of 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea?
The InChIKey is BFRAWHUWBVVJBD-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H27F2N3O2/c1-2-20(10-13-4-3-9-22-13)15(21)18-12-5-7-19(8-6-12)11-14(16)17/h12-14H,2-11H2,1H3,(H,18,21)/t13-/m1/s1.
What are the key properties of 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea?
3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea has a molecular weight of 319.40 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-ethyl-1-[[(2R)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 95762780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).