[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]phthalazin-1-yl]propyl]amino]phthalazin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone

C56H62F6N10O4 — CID 156526957

About [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]phthalazin-1-yl]propyl]amino]phthalazin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone

[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]phthalazin-1-yl]propyl]amino]phthalazin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone (PubChem CID 156526957) has the molecular formula C56H62F6N10O4 and a molecular weight of 1053.17 g/mol. Its IUPAC name is [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]phthalazin-1-yl]propyl]amino]phthalazin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone.

Molecular Properties

• Compound Name: [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]phthalazin-1-yl]propyl]amino]phthalazin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone
• PubChem CID: 156526957
• Molecular Formula: C56H62F6N10O4
• Molecular Weight: 1053.17 g/mol
• Exact Mass: 1052.49
• IUPAC Name: [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]phthalazin-1-yl]propyl]amino]phthalazin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone
• SMILES: Cc1c([C@@H](C)Nc2nnc(CC[C@@H](Nc3nnc(C)c4ccc(N5CCN(C(=O)[C@H]6CCOC6)CC5)cc34)c3cccc(C(F)(F)F)c3C)c3ccc(N4CCN(C(=O)[C@@H]5CCOC5)CC4)cc23)cccc1C(F)(F)F
• InChI: InChI=1S/C56H62F6N10O4/c1-33-41(7-5-9-47(33)55(57,58)59)35(3)63-51-46-30-40(70-21-25-72(26-22-70)54(74)38-18-28-76-32-38)12-14-44(46)50(66-68-51)16-15-49(42-8-6-10-48(34(42)2)56(60,61)62)64-52-45-29-39(11-13-43(45)36(4)65-67-52)69-19-23-71(24-20-69)53(73)37-17-27-75-31-37/h5-14,29-30,35,37-38,49H,15-28,31-32H2,1-4H3,(H,63,68)(H,64,67)/t35-,37+,38-,49-/m1/s1
• InChIKey: XHNAITOXGSCNHB-KHXUFIOLSA-N
• XLogP: 9.87
• TPSA: 141.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.17
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]phthalazin-1-yl]propyl]amino]phthalazin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone?

The IUPAC name of [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]phthalazin-1-yl]propyl]amino]phthalazin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone (CID 156526957) is [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]phthalazin-1-yl]propyl]amino]phthalazin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone.

What is the SMILES notation for [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]phthalazin-1-yl]propyl]amino]phthalazin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone?

The canonical SMILES for [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]phthalazin-1-yl]propyl]amino]phthalazin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone is Cc1c([C@@H](C)Nc2nnc(CC[C@@H](Nc3nnc(C)c4ccc(N5CCN(C(=O)[C@H]6CCOC6)CC5)cc34)c3cccc(C(F)(F)F)c3C)c3ccc(N4CCN(C(=O)[C@@H]5CCOC5)CC4)cc23)cccc1C(F)(F)F.

What is the InChIKey of [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]phthalazin-1-yl]propyl]amino]phthalazin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone?

The InChIKey is XHNAITOXGSCNHB-KHXUFIOLSA-N. The full InChI is InChI=1S/C56H62F6N10O4/c1-33-41(7-5-9-47(33)55(57,58)59)35(3)63-51-46-30-40(70-21-25-72(26-22-70)54(74)38-18-28-76-32-38)12-14-44(46)50(66-68-51)16-15-49(42-8-6-10-48(34(42)2)56(60,61)62)64-52-45-29-39(11-13-43(45)36(4)65-67-52)69-19-23-71(24-20-69)53(73)37-17-27-75-31-37/h5-14,29-30,35,37-38,49H,15-28,31-32H2,1-4H3,(H,63,68)(H,64,67)/t35-,37+,38-,49-/m1/s1.

What are the key properties of [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]phthalazin-1-yl]propyl]amino]phthalazin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone?

[4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]phthalazin-1-yl]propyl]amino]phthalazin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone has a molecular weight of 1053.17 g/mol, XLogP of 9.87, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]-3-[4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-6-[4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]phthalazin-1-yl]propyl]amino]phthalazin-6-yl]piperazin-1-yl]-[(3S)-oxolan-3-yl]methanone is sourced from PubChem (CID 156526957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).