1-(2-methoxyethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea

C14H20F3N5O2 — CID 91631409

IUPAC1-(2-methoxyethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea
SMILESCOCCNC(=O)NC1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C14H20F3N5O2/c1-24-7-4-18-13(23)21-10-2-5-22(6-3-10)12-8-11(14(15,16)17)19-9-20-12/h8-10H,2-7H2,1H3,(H2,18,21,23)
InChIKeyCXNNQENKSLCOKI-UHFFFAOYSA-N
MW347.34 g/mol
LogP1.41
Rot. Bonds5

About 1-(2-methoxyethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea

1-(2-methoxyethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea (PubChem CID 91631409) has the molecular formula C14H20F3N5O2 and a molecular weight of 347.34 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea
PubChem CID91631409
Molecular FormulaC14H20F3N5O2
Molecular Weight347.34 g/mol
Exact Mass347.16
IUPAC Name1-(2-methoxyethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea
SMILESCOCCNC(=O)NC1CCN(c2cc(C(F)(F)F)ncn2)CC1
InChIInChI=1S/C14H20F3N5O2/c1-24-7-4-18-13(23)21-10-2-5-22(6-3-10)12-8-11(14(15,16)17)19-9-20-12/h8-10H,2-7H2,1H3,(H2,18,21,23)
InChIKeyCXNNQENKSLCOKI-UHFFFAOYSA-N
XLogP1.41
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea?
The IUPAC name of 1-(2-methoxyethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea (CID 91631409) is 1-(2-methoxyethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea is COCCNC(=O)NC1CCN(c2cc(C(F)(F)F)ncn2)CC1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea?
The InChIKey is CXNNQENKSLCOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5O2/c1-24-7-4-18-13(23)21-10-2-5-22(6-3-10)12-8-11(14(15,16)17)19-9-20-12/h8-10H,2-7H2,1H3,(H2,18,21,23).
What are the key properties of 1-(2-methoxyethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea?
1-(2-methoxyethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea has a molecular weight of 347.34 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]urea is sourced from PubChem (CID 91631409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).