[(Z)-1-[4-[4-[4-fluoro-2-(trifluoromethyl)anilino]piperidin-1-yl]phthalazin-1-yl]-3-iminoprop-1-enyl]-methylazanium

C24H25F4N6+ — CID 144749776

IUPAC[(Z)-1-[4-[4-[4-fluoro-2-(trifluoromethyl)anilino]piperidin-1-yl]phthalazin-1-yl]-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C=C(\[NH2+]C)c1nnc(N2CCC(Nc3ccc(F)cc3C(F)(F)F)CC2)c2ccccc12
InChIInChI=1S/C24H24F4N6/c1-30-21(8-11-29)22-17-4-2-3-5-18(17)23(33-32-22)34-12-9-16(10-13-34)31-20-7-6-15(25)14-19(20)24(26,27)28/h2-8,11,14,16,29-31H,9-10,12-13H2,1H3/p+1/b21-8-,29-11+
InChIKeyLWWJNWQRMVHARE-NUQNKMEASA-O
MW473.50 g/mol
LogP4.05
Rot. Bonds6

About [(Z)-1-[4-[4-[4-fluoro-2-(trifluoromethyl)anilino]piperidin-1-yl]phthalazin-1-yl]-3-iminoprop-1-enyl]-methylazanium

[(Z)-1-[4-[4-[4-fluoro-2-(trifluoromethyl)anilino]piperidin-1-yl]phthalazin-1-yl]-3-iminoprop-1-enyl]-methylazanium (PubChem CID 144749776) has the molecular formula C24H25F4N6+ and a molecular weight of 473.50 g/mol. Its IUPAC name is [(Z)-1-[4-[4-[4-fluoro-2-(trifluoromethyl)anilino]piperidin-1-yl]phthalazin-1-yl]-3-iminoprop-1-enyl]-methylazanium.

Molecular Properties

Compound Name[(Z)-1-[4-[4-[4-fluoro-2-(trifluoromethyl)anilino]piperidin-1-yl]phthalazin-1-yl]-3-iminoprop-1-enyl]-methylazanium
PubChem CID144749776
Molecular FormulaC24H25F4N6+
Molecular Weight473.50 g/mol
Exact Mass473.21
IUPAC Name[(Z)-1-[4-[4-[4-fluoro-2-(trifluoromethyl)anilino]piperidin-1-yl]phthalazin-1-yl]-3-iminoprop-1-enyl]-methylazanium
SMILES[H]/N=C/C=C(\[NH2+]C)c1nnc(N2CCC(Nc3ccc(F)cc3C(F)(F)F)CC2)c2ccccc12
InChIInChI=1S/C24H24F4N6/c1-30-21(8-11-29)22-17-4-2-3-5-18(17)23(33-32-22)34-12-9-16(10-13-34)31-20-7-6-15(25)14-19(20)24(26,27)28/h2-8,11,14,16,29-31H,9-10,12-13H2,1H3/p+1/b21-8-,29-11+
InChIKeyLWWJNWQRMVHARE-NUQNKMEASA-O
XLogP4.05
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(Z)-1-[4-[4-[4-fluoro-2-(trifluoromethyl)anilino]piperidin-1-yl]phthalazin-1-yl]-3-iminoprop-1-enyl]-methylazanium 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 [(Z)-1-[4-[4-[4-fluoro-2-(trifluoromethyl)anilino]piperidin-1-yl]phthalazin-1-yl]-3-iminoprop-1-enyl]-methylazanium?
The IUPAC name of [(Z)-1-[4-[4-[4-fluoro-2-(trifluoromethyl)anilino]piperidin-1-yl]phthalazin-1-yl]-3-iminoprop-1-enyl]-methylazanium (CID 144749776) is [(Z)-1-[4-[4-[4-fluoro-2-(trifluoromethyl)anilino]piperidin-1-yl]phthalazin-1-yl]-3-iminoprop-1-enyl]-methylazanium.
What is the SMILES notation for [(Z)-1-[4-[4-[4-fluoro-2-(trifluoromethyl)anilino]piperidin-1-yl]phthalazin-1-yl]-3-iminoprop-1-enyl]-methylazanium?
The canonical SMILES for [(Z)-1-[4-[4-[4-fluoro-2-(trifluoromethyl)anilino]piperidin-1-yl]phthalazin-1-yl]-3-iminoprop-1-enyl]-methylazanium is [H]/N=C/C=C(\[NH2+]C)c1nnc(N2CCC(Nc3ccc(F)cc3C(F)(F)F)CC2)c2ccccc12.
What is the InChIKey of [(Z)-1-[4-[4-[4-fluoro-2-(trifluoromethyl)anilino]piperidin-1-yl]phthalazin-1-yl]-3-iminoprop-1-enyl]-methylazanium?
The InChIKey is LWWJNWQRMVHARE-NUQNKMEASA-O. The full InChI is InChI=1S/C24H24F4N6/c1-30-21(8-11-29)22-17-4-2-3-5-18(17)23(33-32-22)34-12-9-16(10-13-34)31-20-7-6-15(25)14-19(20)24(26,27)28/h2-8,11,14,16,29-31H,9-10,12-13H2,1H3/p+1/b21-8-,29-11+.
What are the key properties of [(Z)-1-[4-[4-[4-fluoro-2-(trifluoromethyl)anilino]piperidin-1-yl]phthalazin-1-yl]-3-iminoprop-1-enyl]-methylazanium?
[(Z)-1-[4-[4-[4-fluoro-2-(trifluoromethyl)anilino]piperidin-1-yl]phthalazin-1-yl]-3-iminoprop-1-enyl]-methylazanium has a molecular weight of 473.50 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[4-[4-[4-fluoro-2-(trifluoromethyl)anilino]piperidin-1-yl]phthalazin-1-yl]-3-iminoprop-1-enyl]-methylazanium is sourced from PubChem (CID 144749776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).