N-ethyl-N-[2-oxo-2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]ethyl]prop-2-enamide

C14H22F3N3O2 — CID 166407605

IUPACN-ethyl-N-[2-oxo-2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)N(CC)CC(=O)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H22F3N3O2/c1-4-12(21)18(5-2)10-13(22)20-8-6-19(7-9-20)11(3)14(15,16)17/h4,11H,1,5-10H2,2-3H3
InChIKeyPWKITIFEXRBRSF-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.12
Rot. Bonds5

About N-ethyl-N-[2-oxo-2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]ethyl]prop-2-enamide

N-ethyl-N-[2-oxo-2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]ethyl]prop-2-enamide (PubChem CID 166407605) has the molecular formula C14H22F3N3O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is N-ethyl-N-[2-oxo-2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-ethyl-N-[2-oxo-2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]ethyl]prop-2-enamide
PubChem CID166407605
Molecular FormulaC14H22F3N3O2
Molecular Weight321.34 g/mol
Exact Mass321.17
IUPAC NameN-ethyl-N-[2-oxo-2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)N(CC)CC(=O)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C14H22F3N3O2/c1-4-12(21)18(5-2)10-13(22)20-8-6-19(7-9-20)11(3)14(15,16)17/h4,11H,1,5-10H2,2-3H3
InChIKeyPWKITIFEXRBRSF-UHFFFAOYSA-N
XLogP1.12
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-oxo-2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]ethyl]prop-2-enamide?
The IUPAC name of N-ethyl-N-[2-oxo-2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]ethyl]prop-2-enamide (CID 166407605) is N-ethyl-N-[2-oxo-2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]ethyl]prop-2-enamide.
What is the SMILES notation for N-ethyl-N-[2-oxo-2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]ethyl]prop-2-enamide?
The canonical SMILES for N-ethyl-N-[2-oxo-2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]ethyl]prop-2-enamide is C=CC(=O)N(CC)CC(=O)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-ethyl-N-[2-oxo-2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]ethyl]prop-2-enamide?
The InChIKey is PWKITIFEXRBRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O2/c1-4-12(21)18(5-2)10-13(22)20-8-6-19(7-9-20)11(3)14(15,16)17/h4,11H,1,5-10H2,2-3H3.
What are the key properties of N-ethyl-N-[2-oxo-2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]ethyl]prop-2-enamide?
N-ethyl-N-[2-oxo-2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]ethyl]prop-2-enamide has a molecular weight of 321.34 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-oxo-2-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 166407605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).