tert-butyl (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;1-[(3S)-3-methylpiperazin-1-yl]-4-phenylphthalazine;2,2,2-trifluoroacetic acid

C45H49F3N8O4 — CID 159664697

IUPACtert-butyl (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;1-[(3S)-3-methylpiperazin-1-yl]-4-phenylphthalazine;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CN(c2nnc(-c3ccccc3)c3ccccc23)CCN1.C[C@H]1CN(c2nnc(-c3ccccc3)c3ccccc23)CCN1C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N4O2.C19H20N4.C2HF3O2/c1-17-16-27(14-15-28(17)23(29)30-24(2,3)4)22-20-13-9-8-12-19(20)21(25-26-22)18-10-6-5-7-11-18;1-14-13-23(12-11-20-14)19-17-10-6-5-9-16(17)18(21-22-19)15-7-3-2-4-8-15;3-2(4,5)1(6)7/h5-13,17H,14-16H2,1-4H3;2-10,14,20H,11-13H2,1H3;(H,6,7)/t17-;14-;/m00./s1
InChIKeyAWULANKKAUHHRN-MCXHNFCDSA-N
MW822.93 g/mol
LogP8.47
Rot. Bonds4

About tert-butyl (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;1-[(3S)-3-methylpiperazin-1-yl]-4-phenylphthalazine;2,2,2-trifluoroacetic acid

tert-butyl (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;1-[(3S)-3-methylpiperazin-1-yl]-4-phenylphthalazine;2,2,2-trifluoroacetic acid (PubChem CID 159664697) has the molecular formula C45H49F3N8O4 and a molecular weight of 822.93 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;1-[(3S)-3-methylpiperazin-1-yl]-4-phenylphthalazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;1-[(3S)-3-methylpiperazin-1-yl]-4-phenylphthalazine;2,2,2-trifluoroacetic acid
PubChem CID159664697
Molecular FormulaC45H49F3N8O4
Molecular Weight822.93 g/mol
Exact Mass822.38
IUPAC Nametert-butyl (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;1-[(3S)-3-methylpiperazin-1-yl]-4-phenylphthalazine;2,2,2-trifluoroacetic acid
SMILESC[C@H]1CN(c2nnc(-c3ccccc3)c3ccccc23)CCN1.C[C@H]1CN(c2nnc(-c3ccccc3)c3ccccc23)CCN1C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H28N4O2.C19H20N4.C2HF3O2/c1-17-16-27(14-15-28(17)23(29)30-24(2,3)4)22-20-13-9-8-12-19(20)21(25-26-22)18-10-6-5-7-11-18;1-14-13-23(12-11-20-14)19-17-10-6-5-9-16(17)18(21-22-19)15-7-3-2-4-8-15;3-2(4,5)1(6)7/h5-13,17H,14-16H2,1-4H3;2-10,14,20H,11-13H2,1H3;(H,6,7)/t17-;14-;/m00./s1
InChIKeyAWULANKKAUHHRN-MCXHNFCDSA-N
XLogP8.47
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.93
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;1-[(3S)-3-methylpiperazin-1-yl]-4-phenylphthalazine;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;1-[(3S)-3-methylpiperazin-1-yl]-4-phenylphthalazine;2,2,2-trifluoroacetic acid (CID 159664697) is tert-butyl (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;1-[(3S)-3-methylpiperazin-1-yl]-4-phenylphthalazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;1-[(3S)-3-methylpiperazin-1-yl]-4-phenylphthalazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;1-[(3S)-3-methylpiperazin-1-yl]-4-phenylphthalazine;2,2,2-trifluoroacetic acid is C[C@H]1CN(c2nnc(-c3ccccc3)c3ccccc23)CCN1.C[C@H]1CN(c2nnc(-c3ccccc3)c3ccccc23)CCN1C(=O)OC(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;1-[(3S)-3-methylpiperazin-1-yl]-4-phenylphthalazine;2,2,2-trifluoroacetic acid?
The InChIKey is AWULANKKAUHHRN-MCXHNFCDSA-N. The full InChI is InChI=1S/C24H28N4O2.C19H20N4.C2HF3O2/c1-17-16-27(14-15-28(17)23(29)30-24(2,3)4)22-20-13-9-8-12-19(20)21(25-26-22)18-10-6-5-7-11-18;1-14-13-23(12-11-20-14)19-17-10-6-5-9-16(17)18(21-22-19)15-7-3-2-4-8-15;3-2(4,5)1(6)7/h5-13,17H,14-16H2,1-4H3;2-10,14,20H,11-13H2,1H3;(H,6,7)/t17-;14-;/m00./s1.
What are the key properties of tert-butyl (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;1-[(3S)-3-methylpiperazin-1-yl]-4-phenylphthalazine;2,2,2-trifluoroacetic acid?
tert-butyl (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;1-[(3S)-3-methylpiperazin-1-yl]-4-phenylphthalazine;2,2,2-trifluoroacetic acid has a molecular weight of 822.93 g/mol, XLogP of 8.47, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxylate;1-[(3S)-3-methylpiperazin-1-yl]-4-phenylphthalazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159664697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).