(E)-[(9Z)-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine

C22H31F3N4 — CID 91068398

IUPAC(E)-[(9Z)-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine
SMILESCC1CCc2cc(C(F)(F)F)ccc2C(C)C/C=C(N2CCN(C)CC2)/C1=N/N
InChIInChI=1S/C22H31F3N4/c1-15-5-9-20(29-12-10-28(3)11-13-29)21(27-26)16(2)4-6-17-14-18(22(23,24)25)7-8-19(15)17/h7-9,14-16H,4-6,10-13,26H2,1-3H3/b20-9-,27-21+
InChIKeyLVUFVEOJIQDGEP-COKKYJPWSA-N
MW408.51 g/mol
LogP4.23
Rot. Bonds1

About (E)-[(9Z)-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine

(E)-[(9Z)-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine (PubChem CID 91068398) has the molecular formula C22H31F3N4 and a molecular weight of 408.51 g/mol. Its IUPAC name is (E)-[(9Z)-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine.

Molecular Properties

Compound Name(E)-[(9Z)-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine
PubChem CID91068398
Molecular FormulaC22H31F3N4
Molecular Weight408.51 g/mol
Exact Mass408.25
IUPAC Name(E)-[(9Z)-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine
SMILESCC1CCc2cc(C(F)(F)F)ccc2C(C)C/C=C(N2CCN(C)CC2)/C1=N/N
InChIInChI=1S/C22H31F3N4/c1-15-5-9-20(29-12-10-28(3)11-13-29)21(27-26)16(2)4-6-17-14-18(22(23,24)25)7-8-19(15)17/h7-9,14-16H,4-6,10-13,26H2,1-3H3/b20-9-,27-21+
InChIKeyLVUFVEOJIQDGEP-COKKYJPWSA-N
XLogP4.23
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (E)-[(9Z)-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine?
The IUPAC name of (E)-[(9Z)-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine (CID 91068398) is (E)-[(9Z)-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine.
What is the SMILES notation for (E)-[(9Z)-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine?
The canonical SMILES for (E)-[(9Z)-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine is CC1CCc2cc(C(F)(F)F)ccc2C(C)C/C=C(N2CCN(C)CC2)/C1=N/N.
What is the InChIKey of (E)-[(9Z)-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine?
The InChIKey is LVUFVEOJIQDGEP-COKKYJPWSA-N. The full InChI is InChI=1S/C22H31F3N4/c1-15-5-9-20(29-12-10-28(3)11-13-29)21(27-26)16(2)4-6-17-14-18(22(23,24)25)7-8-19(15)17/h7-9,14-16H,4-6,10-13,26H2,1-3H3/b20-9-,27-21+.
What are the key properties of (E)-[(9Z)-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine?
(E)-[(9Z)-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine has a molecular weight of 408.51 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[(9Z)-7,12-dimethyl-9-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)-6,7,11,12-tetrahydro-5H-benzo[10]annulen-8-ylidene]hydrazine is sourced from PubChem (CID 91068398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).