1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea

C13H16F3N3O3 — CID 111859176

IUPAC1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESCN(CC(O)C1CC1)C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C13H16F3N3O3/c1-19(6-10(20)7-2-3-7)12(22)18-9-4-8(13(14,15)16)5-17-11(9)21/h4-5,7,10,20H,2-3,6H2,1H3,(H,17,21)(H,18,22)
InChIKeyFKFOXTYKSMSFFR-UHFFFAOYSA-N
MW319.28 g/mol
LogP1.63
Rot. Bonds4

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

1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (PubChem CID 111859176) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.

Molecular Properties

Compound Name1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
PubChem CID111859176
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea
SMILESCN(CC(O)C1CC1)C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C13H16F3N3O3/c1-19(6-10(20)7-2-3-7)12(22)18-9-4-8(13(14,15)16)5-17-11(9)21/h4-5,7,10,20H,2-3,6H2,1H3,(H,17,21)(H,18,22)
InChIKeyFKFOXTYKSMSFFR-UHFFFAOYSA-N
XLogP1.63
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The IUPAC name of 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea (CID 111859176) is 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea.
What is the SMILES notation for 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The canonical SMILES for 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is CN(CC(O)C1CC1)C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O.
What is the InChIKey of 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
The InChIKey is FKFOXTYKSMSFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-19(6-10(20)7-2-3-7)12(22)18-9-4-8(13(14,15)16)5-17-11(9)21/h4-5,7,10,20H,2-3,6H2,1H3,(H,17,21)(H,18,22).
What are the key properties of 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea?
1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea has a molecular weight of 319.28 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropyl-2-hydroxyethyl)-1-methyl-3-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]urea is sourced from PubChem (CID 111859176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).