1-(1-methylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C13H23F3N4O — CID 60606404

IUPAC1-(1-methylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCN1CCC(NC(=O)NC2CCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C13H23F3N4O/c1-19-5-2-10(3-6-19)17-12(21)18-11-4-7-20(8-11)9-13(14,15)16/h10-11H,2-9H2,1H3,(H2,17,18,21)
InChIKeyYJNILEVOALGNPT-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.02
Rot. Bonds3

About 1-(1-methylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-(1-methylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 60606404) has the molecular formula C13H23F3N4O and a molecular weight of 308.35 g/mol. Its IUPAC name is 1-(1-methylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(1-methylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID60606404
Molecular FormulaC13H23F3N4O
Molecular Weight308.35 g/mol
Exact Mass308.18
IUPAC Name1-(1-methylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCN1CCC(NC(=O)NC2CCN(CC(F)(F)F)C2)CC1
InChIInChI=1S/C13H23F3N4O/c1-19-5-2-10(3-6-19)17-12(21)18-11-4-7-20(8-11)9-13(14,15)16/h10-11H,2-9H2,1H3,(H2,17,18,21)
InChIKeyYJNILEVOALGNPT-UHFFFAOYSA-N
XLogP1.02
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(1-methylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 60606404) is 1-(1-methylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(1-methylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(1-methylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is CN1CCC(NC(=O)NC2CCN(CC(F)(F)F)C2)CC1.
What is the InChIKey of 1-(1-methylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is YJNILEVOALGNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4O/c1-19-5-2-10(3-6-19)17-12(21)18-11-4-7-20(8-11)9-13(14,15)16/h10-11H,2-9H2,1H3,(H2,17,18,21).
What are the key properties of 1-(1-methylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-(1-methylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 308.35 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 60606404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).