1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pentane-1,3-dione

C14H18F3N3O2 — CID 88535937

IUPAC1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pentane-1,3-dione
SMILESCCC(=O)CC(=O)N1CCC(c2ncc(C(F)(F)F)[nH]2)CC1
InChIInChI=1S/C14H18F3N3O2/c1-2-10(21)7-12(22)20-5-3-9(4-6-20)13-18-8-11(19-13)14(15,16)17/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyAVRHVSMPVUDFQV-UHFFFAOYSA-N
MW317.31 g/mol
LogP2.50
Rot. Bonds4

About 1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pentane-1,3-dione

1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pentane-1,3-dione (PubChem CID 88535937) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is 1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pentane-1,3-dione.

Molecular Properties

Compound Name1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pentane-1,3-dione
PubChem CID88535937
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pentane-1,3-dione
SMILESCCC(=O)CC(=O)N1CCC(c2ncc(C(F)(F)F)[nH]2)CC1
InChIInChI=1S/C14H18F3N3O2/c1-2-10(21)7-12(22)20-5-3-9(4-6-20)13-18-8-11(19-13)14(15,16)17/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyAVRHVSMPVUDFQV-UHFFFAOYSA-N
XLogP2.50
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pentane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pentane-1,3-dione?
The IUPAC name of 1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pentane-1,3-dione (CID 88535937) is 1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pentane-1,3-dione.
What is the SMILES notation for 1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pentane-1,3-dione?
The canonical SMILES for 1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pentane-1,3-dione is CCC(=O)CC(=O)N1CCC(c2ncc(C(F)(F)F)[nH]2)CC1.
What is the InChIKey of 1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pentane-1,3-dione?
The InChIKey is AVRHVSMPVUDFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-2-10(21)7-12(22)20-5-3-9(4-6-20)13-18-8-11(19-13)14(15,16)17/h8-9H,2-7H2,1H3,(H,18,19).
What are the key properties of 1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pentane-1,3-dione?
1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pentane-1,3-dione has a molecular weight of 317.31 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]pentane-1,3-dione is sourced from PubChem (CID 88535937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).