4-[[3-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C22H19F3N6O2 — CID 123424344

IUPAC4-[[3-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILES[H]/N=C1\CN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C22H19F3N6O2/c23-22(24,25)21(27)31-9-8-30(12-18(31)26)20(33)14-5-3-4-13(10-14)11-17-15-6-1-2-7-16(15)19(32)29-28-17/h1-7,10,26-27H,8-9,11-12H2,(H,29,32)/b26-18+,27-21+
InChIKeyGRKDEXTWPNARIE-WUXNSVGLSA-N
MW456.43 g/mol
LogP2.79
Rot. Bonds3

About 4-[[3-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[3-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 123424344) has the molecular formula C22H19F3N6O2 and a molecular weight of 456.43 g/mol. Its IUPAC name is 4-[[3-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID123424344
Molecular FormulaC22H19F3N6O2
Molecular Weight456.43 g/mol
Exact Mass456.15
IUPAC Name4-[[3-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILES[H]/N=C1\CN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C22H19F3N6O2/c23-22(24,25)21(27)31-9-8-30(12-18(31)26)20(33)14-5-3-4-13(10-14)11-17-15-6-1-2-7-16(15)19(32)29-28-17/h1-7,10,26-27H,8-9,11-12H2,(H,29,32)/b26-18+,27-21+
InChIKeyGRKDEXTWPNARIE-WUXNSVGLSA-N
XLogP2.79
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 123424344) is 4-[[3-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is [H]/N=C1\CN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CCN1/C(=N/[H])C(F)(F)F.
What is the InChIKey of 4-[[3-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is GRKDEXTWPNARIE-WUXNSVGLSA-N. The full InChI is InChI=1S/C22H19F3N6O2/c23-22(24,25)21(27)31-9-8-30(12-18(31)26)20(33)14-5-3-4-13(10-14)11-17-15-6-1-2-7-16(15)19(32)29-28-17/h1-7,10,26-27H,8-9,11-12H2,(H,29,32)/b26-18+,27-21+.
What are the key properties of 4-[[3-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[3-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 456.43 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 123424344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).