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

C19H24F6N4O — CID 91370336

IUPAC1-[3-hydrazinylidene-4-(1,1,1-trifluorobutan-2-yl)piperazin-1-yl]-3-methyl-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCCC(N1CCN(C(=O)CC(C)Cc2cc(F)c(F)cc2F)CC1=NN)C(F)(F)F
InChIInChI=1S/C19H24F6N4O/c1-3-16(19(23,24)25)29-5-4-28(10-17(29)27-26)18(30)7-11(2)6-12-8-14(21)15(22)9-13(12)20/h8-9,11,16H,3-7,10,26H2,1-2H3
InChIKeyQJNWHCNJAUKGRE-UHFFFAOYSA-N
MW438.42 g/mol
LogP3.43
Rot. Bonds6

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

1-[3-hydrazinylidene-4-(1,1,1-trifluorobutan-2-yl)piperazin-1-yl]-3-methyl-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 91370336) has the molecular formula C19H24F6N4O and a molecular weight of 438.42 g/mol. Its IUPAC name is 1-[3-hydrazinylidene-4-(1,1,1-trifluorobutan-2-yl)piperazin-1-yl]-3-methyl-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name1-[3-hydrazinylidene-4-(1,1,1-trifluorobutan-2-yl)piperazin-1-yl]-3-methyl-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID91370336
Molecular FormulaC19H24F6N4O
Molecular Weight438.42 g/mol
Exact Mass438.19
IUPAC Name1-[3-hydrazinylidene-4-(1,1,1-trifluorobutan-2-yl)piperazin-1-yl]-3-methyl-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCCC(N1CCN(C(=O)CC(C)Cc2cc(F)c(F)cc2F)CC1=NN)C(F)(F)F
InChIInChI=1S/C19H24F6N4O/c1-3-16(19(23,24)25)29-5-4-28(10-17(29)27-26)18(30)7-11(2)6-12-8-14(21)15(22)9-13(12)20/h8-9,11,16H,3-7,10,26H2,1-2H3
InChIKeyQJNWHCNJAUKGRE-UHFFFAOYSA-N
XLogP3.43
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydrazinylidene-4-(1,1,1-trifluorobutan-2-yl)piperazin-1-yl]-3-methyl-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of 1-[3-hydrazinylidene-4-(1,1,1-trifluorobutan-2-yl)piperazin-1-yl]-3-methyl-4-(2,4,5-trifluorophenyl)butan-1-one (CID 91370336) is 1-[3-hydrazinylidene-4-(1,1,1-trifluorobutan-2-yl)piperazin-1-yl]-3-methyl-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for 1-[3-hydrazinylidene-4-(1,1,1-trifluorobutan-2-yl)piperazin-1-yl]-3-methyl-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for 1-[3-hydrazinylidene-4-(1,1,1-trifluorobutan-2-yl)piperazin-1-yl]-3-methyl-4-(2,4,5-trifluorophenyl)butan-1-one is CCC(N1CCN(C(=O)CC(C)Cc2cc(F)c(F)cc2F)CC1=NN)C(F)(F)F.
What is the InChIKey of 1-[3-hydrazinylidene-4-(1,1,1-trifluorobutan-2-yl)piperazin-1-yl]-3-methyl-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is QJNWHCNJAUKGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F6N4O/c1-3-16(19(23,24)25)29-5-4-28(10-17(29)27-26)18(30)7-11(2)6-12-8-14(21)15(22)9-13(12)20/h8-9,11,16H,3-7,10,26H2,1-2H3.
What are the key properties of 1-[3-hydrazinylidene-4-(1,1,1-trifluorobutan-2-yl)piperazin-1-yl]-3-methyl-4-(2,4,5-trifluorophenyl)butan-1-one?
1-[3-hydrazinylidene-4-(1,1,1-trifluorobutan-2-yl)piperazin-1-yl]-3-methyl-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 438.42 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydrazinylidene-4-(1,1,1-trifluorobutan-2-yl)piperazin-1-yl]-3-methyl-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 91370336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).