N-[3-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide

C14H22F3N3O2 — CID 166407958

IUPACN-[3-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide
SMILESC=CC(=O)NCCC(=O)N1C[C@@H](C)N(CC(F)(F)F)[C@@H](C)C1
InChIInChI=1S/C14H22F3N3O2/c1-4-12(21)18-6-5-13(22)19-7-10(2)20(11(3)8-19)9-14(15,16)17/h4,10-11H,1,5-9H2,2-3H3,(H,18,21)/t10-,11+
InChIKeyBSGOWPFQMJCCBS-PHIMTYICSA-N
MW321.34 g/mol
LogP1.16
Rot. Bonds5

About N-[3-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide

N-[3-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide (PubChem CID 166407958) has the molecular formula C14H22F3N3O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is N-[3-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide
PubChem CID166407958
Molecular FormulaC14H22F3N3O2
Molecular Weight321.34 g/mol
Exact Mass321.17
IUPAC NameN-[3-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide
SMILESC=CC(=O)NCCC(=O)N1C[C@@H](C)N(CC(F)(F)F)[C@@H](C)C1
InChIInChI=1S/C14H22F3N3O2/c1-4-12(21)18-6-5-13(22)19-7-10(2)20(11(3)8-19)9-14(15,16)17/h4,10-11H,1,5-9H2,2-3H3,(H,18,21)/t10-,11+
InChIKeyBSGOWPFQMJCCBS-PHIMTYICSA-N
XLogP1.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide 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 N-[3-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide?
The IUPAC name of N-[3-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide (CID 166407958) is N-[3-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide.
What is the SMILES notation for N-[3-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide?
The canonical SMILES for N-[3-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide is C=CC(=O)NCCC(=O)N1C[C@@H](C)N(CC(F)(F)F)[C@@H](C)C1.
What is the InChIKey of N-[3-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide?
The InChIKey is BSGOWPFQMJCCBS-PHIMTYICSA-N. The full InChI is InChI=1S/C14H22F3N3O2/c1-4-12(21)18-6-5-13(22)19-7-10(2)20(11(3)8-19)9-14(15,16)17/h4,10-11H,1,5-9H2,2-3H3,(H,18,21)/t10-,11+.
What are the key properties of N-[3-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide?
N-[3-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide has a molecular weight of 321.34 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S,5R)-3,5-dimethyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-oxopropyl]prop-2-enamide is sourced from PubChem (CID 166407958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).