1-(1-methylpiperidin-3-yl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea

C13H17F3N4O2 — CID 47491814

IUPAC1-(1-methylpiperidin-3-yl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESCN1CCCC(NC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)C1
InChIInChI=1S/C13H17F3N4O2/c1-20-4-2-3-9(7-20)18-12(22)19-10-5-8(13(14,15)16)6-17-11(10)21/h5-6,9H,2-4,7H2,1H3,(H,17,21)(H2,18,19,22)
InChIKeyFEMJHYHIJWHOMJ-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.61
Rot. Bonds2

About 1-(1-methylpiperidin-3-yl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea

1-(1-methylpiperidin-3-yl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (PubChem CID 47491814) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is 1-(1-methylpiperidin-3-yl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.

Molecular Properties

Compound Name1-(1-methylpiperidin-3-yl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
PubChem CID47491814
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Name1-(1-methylpiperidin-3-yl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESCN1CCCC(NC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)C1
InChIInChI=1S/C13H17F3N4O2/c1-20-4-2-3-9(7-20)18-12(22)19-10-5-8(13(14,15)16)6-17-11(10)21/h5-6,9H,2-4,7H2,1H3,(H,17,21)(H2,18,19,22)
InChIKeyFEMJHYHIJWHOMJ-UHFFFAOYSA-N
XLogP1.61
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-3-yl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The IUPAC name of 1-(1-methylpiperidin-3-yl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (CID 47491814) is 1-(1-methylpiperidin-3-yl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.
What is the SMILES notation for 1-(1-methylpiperidin-3-yl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The canonical SMILES for 1-(1-methylpiperidin-3-yl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is CN1CCCC(NC(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)C1.
What is the InChIKey of 1-(1-methylpiperidin-3-yl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The InChIKey is FEMJHYHIJWHOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-20-4-2-3-9(7-20)18-12(22)19-10-5-8(13(14,15)16)6-17-11(10)21/h5-6,9H,2-4,7H2,1H3,(H,17,21)(H2,18,19,22).
What are the key properties of 1-(1-methylpiperidin-3-yl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
1-(1-methylpiperidin-3-yl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea has a molecular weight of 318.30 g/mol, XLogP of 1.61, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-3-yl)-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is sourced from PubChem (CID 47491814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).