3-imino-1-[3-methyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C17H19F6N5O — CID 91414267

IUPAC3-imino-1-[3-methyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILES[H]/N=C(\CC(=O)N1CCN(C(=NN)C(F)(F)F)C(C)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C17H19F6N5O/c1-9-8-27(2-3-28(9)16(26-25)17(21,22)23)15(29)6-11(24)4-10-5-13(19)14(20)7-12(10)18/h5,7,9,24H,2-4,6,8,25H2,1H3/b24-11-,26-16?
InChIKeyUHBXXORSKYPLGP-KUMFXPLVSA-N
MW423.36 g/mol
LogP2.42
Rot. Bonds4

About 3-imino-1-[3-methyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

3-imino-1-[3-methyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 91414267) has the molecular formula C17H19F6N5O and a molecular weight of 423.36 g/mol. Its IUPAC name is 3-imino-1-[3-methyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name3-imino-1-[3-methyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID91414267
Molecular FormulaC17H19F6N5O
Molecular Weight423.36 g/mol
Exact Mass423.15
IUPAC Name3-imino-1-[3-methyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILES[H]/N=C(\CC(=O)N1CCN(C(=NN)C(F)(F)F)C(C)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C17H19F6N5O/c1-9-8-27(2-3-28(9)16(26-25)17(21,22)23)15(29)6-11(24)4-10-5-13(19)14(20)7-12(10)18/h5,7,9,24H,2-4,6,8,25H2,1H3/b24-11-,26-16?
InChIKeyUHBXXORSKYPLGP-KUMFXPLVSA-N
XLogP2.42
TPSA85.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-imino-1-[3-methyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one 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 3-imino-1-[3-methyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of 3-imino-1-[3-methyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 91414267) is 3-imino-1-[3-methyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for 3-imino-1-[3-methyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for 3-imino-1-[3-methyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is [H]/N=C(\CC(=O)N1CCN(C(=NN)C(F)(F)F)C(C)C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 3-imino-1-[3-methyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is UHBXXORSKYPLGP-KUMFXPLVSA-N. The full InChI is InChI=1S/C17H19F6N5O/c1-9-8-27(2-3-28(9)16(26-25)17(21,22)23)15(29)6-11(24)4-10-5-13(19)14(20)7-12(10)18/h5,7,9,24H,2-4,6,8,25H2,1H3/b24-11-,26-16?.
What are the key properties of 3-imino-1-[3-methyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
3-imino-1-[3-methyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 423.36 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-1-[3-methyl-4-(2,2,2-trifluoroethanehydrazonoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 91414267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).