bis([4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone);4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylphthalazin-1-amine;oxetane-3-carboxylic acid

C81H92F9N15O7 — CID 158514975

IUPACbis([4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone);4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylphthalazin-1-amine;oxetane-3-carboxylic acid
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)C5COC5)CC4)cc23)cccc1C(F)(F)F.Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)C5COC5)CC4)cc23)cccc1C(F)(F)F.Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCNCC4)cc23)cccc1C(F)(F)F.O=C(O)C1COC1
InChIInChI=1S/2C27H30F3N5O2.C23H26F3N5.C4H6O3/c2*1-16-21(5-4-6-24(16)27(28,29)30)17(2)31-25-23-13-20(7-8-22(23)18(3)32-33-25)34-9-11-35(12-10-34)26(36)19-14-37-15-19;1-14-18(5-4-6-21(14)23(24,25)26)15(2)28-22-20-13-17(31-11-9-27-10-12-31)7-8-19(20)16(3)29-30-22;5-4(6)3-1-7-2-3/h2*4-8,13,17,19H,9-12,14-15H2,1-3H3,(H,31,33);4-8,13,15,27H,9-12H2,1-3H3,(H,28,30);3H,1-2H2,(H,5,6)/t2*17-;15-;/m111./s1
InChIKeyHLNBJPBDWCLHLA-USNVUDRYSA-N
MW1558.71 g/mol
LogP14.03
Rot. Bonds15

About bis([4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone);4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylphthalazin-1-amine;oxetane-3-carboxylic acid

bis([4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone);4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylphthalazin-1-amine;oxetane-3-carboxylic acid (PubChem CID 158514975) has the molecular formula C81H92F9N15O7 and a molecular weight of 1558.71 g/mol. Its IUPAC name is bis([4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone);4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylphthalazin-1-amine;oxetane-3-carboxylic acid.

Molecular Properties

Compound Namebis([4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone);4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylphthalazin-1-amine;oxetane-3-carboxylic acid
PubChem CID158514975
Molecular FormulaC81H92F9N15O7
Molecular Weight1558.71 g/mol
Exact Mass1557.72
IUPAC Namebis([4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone);4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylphthalazin-1-amine;oxetane-3-carboxylic acid
SMILESCc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)C5COC5)CC4)cc23)cccc1C(F)(F)F.Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)C5COC5)CC4)cc23)cccc1C(F)(F)F.Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCNCC4)cc23)cccc1C(F)(F)F.O=C(O)C1COC1
InChIInChI=1S/2C27H30F3N5O2.C23H26F3N5.C4H6O3/c2*1-16-21(5-4-6-24(16)27(28,29)30)17(2)31-25-23-13-20(7-8-22(23)18(3)32-33-25)34-9-11-35(12-10-34)26(36)19-14-37-15-19;1-14-18(5-4-6-21(14)23(24,25)26)15(2)28-22-20-13-17(31-11-9-27-10-12-31)7-8-19(20)16(3)29-30-22;5-4(6)3-1-7-2-3/h2*4-8,13,17,19H,9-12,14-15H2,1-3H3,(H,31,33);4-8,13,15,27H,9-12H2,1-3H3,(H,28,30);3H,1-2H2,(H,5,6)/t2*17-;15-;/m111./s1
InChIKeyHLNBJPBDWCLHLA-USNVUDRYSA-N
XLogP14.03
TPSA240.79 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001558.71
LogP ≤ 514.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze bis([4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone);4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylphthalazin-1-amine;oxetane-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis([4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone);4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylphthalazin-1-amine;oxetane-3-carboxylic acid?
The IUPAC name of bis([4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone);4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylphthalazin-1-amine;oxetane-3-carboxylic acid (CID 158514975) is bis([4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone);4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylphthalazin-1-amine;oxetane-3-carboxylic acid.
What is the SMILES notation for bis([4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone);4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylphthalazin-1-amine;oxetane-3-carboxylic acid?
The canonical SMILES for bis([4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone);4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylphthalazin-1-amine;oxetane-3-carboxylic acid is Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)C5COC5)CC4)cc23)cccc1C(F)(F)F.Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCN(C(=O)C5COC5)CC4)cc23)cccc1C(F)(F)F.Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N4CCNCC4)cc23)cccc1C(F)(F)F.O=C(O)C1COC1.
What is the InChIKey of bis([4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone);4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylphthalazin-1-amine;oxetane-3-carboxylic acid?
The InChIKey is HLNBJPBDWCLHLA-USNVUDRYSA-N. The full InChI is InChI=1S/2C27H30F3N5O2.C23H26F3N5.C4H6O3/c2*1-16-21(5-4-6-24(16)27(28,29)30)17(2)31-25-23-13-20(7-8-22(23)18(3)32-33-25)34-9-11-35(12-10-34)26(36)19-14-37-15-19;1-14-18(5-4-6-21(14)23(24,25)26)15(2)28-22-20-13-17(31-11-9-27-10-12-31)7-8-19(20)16(3)29-30-22;5-4(6)3-1-7-2-3/h2*4-8,13,17,19H,9-12,14-15H2,1-3H3,(H,31,33);4-8,13,15,27H,9-12H2,1-3H3,(H,28,30);3H,1-2H2,(H,5,6)/t2*17-;15-;/m111./s1.
What are the key properties of bis([4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone);4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylphthalazin-1-amine;oxetane-3-carboxylic acid?
bis([4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone);4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylphthalazin-1-amine;oxetane-3-carboxylic acid has a molecular weight of 1558.71 g/mol, XLogP of 14.03, 15 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis([4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]phthalazin-6-yl]piperazin-1-yl]-(oxetan-3-yl)methanone);4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-piperazin-1-ylphthalazin-1-amine;oxetane-3-carboxylic acid is sourced from PubChem (CID 158514975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).