3-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropanamide

C13H17F3N4O2 — CID 128980205

IUPAC3-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropanamide
SMILESCn1cc(C(F)(F)F)nc1C1CCCN(C(=O)CC(N)=O)C1
InChIInChI=1S/C13H17F3N4O2/c1-19-7-9(13(14,15)16)18-12(19)8-3-2-4-20(6-8)11(22)5-10(17)21/h7-8H,2-6H2,1H3,(H2,17,21)
InChIKeySSEBRKGKSMDPIP-UHFFFAOYSA-N
MW318.30 g/mol
LogP1.02
Rot. Bonds3

About 3-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropanamide

3-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropanamide (PubChem CID 128980205) has the molecular formula C13H17F3N4O2 and a molecular weight of 318.30 g/mol. Its IUPAC name is 3-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropanamide.

Molecular Properties

Compound Name3-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropanamide
PubChem CID128980205
Molecular FormulaC13H17F3N4O2
Molecular Weight318.30 g/mol
Exact Mass318.13
IUPAC Name3-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropanamide
SMILESCn1cc(C(F)(F)F)nc1C1CCCN(C(=O)CC(N)=O)C1
InChIInChI=1S/C13H17F3N4O2/c1-19-7-9(13(14,15)16)18-12(19)8-3-2-4-20(6-8)11(22)5-10(17)21/h7-8H,2-6H2,1H3,(H2,17,21)
InChIKeySSEBRKGKSMDPIP-UHFFFAOYSA-N
XLogP1.02
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropanamide?
The IUPAC name of 3-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropanamide (CID 128980205) is 3-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropanamide.
What is the SMILES notation for 3-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropanamide?
The canonical SMILES for 3-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropanamide is Cn1cc(C(F)(F)F)nc1C1CCCN(C(=O)CC(N)=O)C1.
What is the InChIKey of 3-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropanamide?
The InChIKey is SSEBRKGKSMDPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O2/c1-19-7-9(13(14,15)16)18-12(19)8-3-2-4-20(6-8)11(22)5-10(17)21/h7-8H,2-6H2,1H3,(H2,17,21).
What are the key properties of 3-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropanamide?
3-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropanamide has a molecular weight of 318.30 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-3-oxopropanamide is sourced from PubChem (CID 128980205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).