bis(5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate);(E)-but-2-enedioic acid

C86H86F6N8O12 — CID 11980104

IUPACbis(5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate);(E)-but-2-enedioic acid
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C1c1cccnc1C(F)(F)F.COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C1c1cccnc1C(F)(F)F.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C41H41F3N4O4.C4H4O4/c2*1-27-34(39(49)51-3)36(33-15-10-21-45-38(33)41(42,43)44)35(28(2)46-27)40(50)52-26-20-29-16-18-32(19-17-29)47-22-24-48(25-23-47)37(30-11-6-4-7-12-30)31-13-8-5-9-14-31;5-3(6)1-2-4(7)8/h2*4-19,21,36-37,46H,20,22-26H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyGXMUDKBDZHUGII-WXXKFALUSA-N
MW1537.67 g/mol
LogP14.12
Rot. Bonds22

About bis(5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate);(E)-but-2-enedioic acid

bis(5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate);(E)-but-2-enedioic acid (PubChem CID 11980104) has the molecular formula C86H86F6N8O12 and a molecular weight of 1537.67 g/mol. Its IUPAC name is bis(5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate);(E)-but-2-enedioic acid.

Molecular Properties

Compound Namebis(5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate);(E)-but-2-enedioic acid
PubChem CID11980104
Molecular FormulaC86H86F6N8O12
Molecular Weight1537.67 g/mol
Exact Mass1536.63
IUPAC Namebis(5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate);(E)-but-2-enedioic acid
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C1c1cccnc1C(F)(F)F.COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C1c1cccnc1C(F)(F)F.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C41H41F3N4O4.C4H4O4/c2*1-27-34(39(49)51-3)36(33-15-10-21-45-38(33)41(42,43)44)35(28(2)46-27)40(50)52-26-20-29-16-18-32(19-17-29)47-22-24-48(25-23-47)37(30-11-6-4-7-12-30)31-13-8-5-9-14-31;5-3(6)1-2-4(7)8/h2*4-19,21,36-37,46H,20,22-26H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyGXMUDKBDZHUGII-WXXKFALUSA-N
XLogP14.12
TPSA242.60 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001537.67
LogP ≤ 514.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate);(E)-but-2-enedioic acid?
The IUPAC name of bis(5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate);(E)-but-2-enedioic acid (CID 11980104) is bis(5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate);(E)-but-2-enedioic acid.
What is the SMILES notation for bis(5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate);(E)-but-2-enedioic acid?
The canonical SMILES for bis(5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate);(E)-but-2-enedioic acid is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C1c1cccnc1C(F)(F)F.COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C1c1cccnc1C(F)(F)F.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis(5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate);(E)-but-2-enedioic acid?
The InChIKey is GXMUDKBDZHUGII-WXXKFALUSA-N. The full InChI is InChI=1S/2C41H41F3N4O4.C4H4O4/c2*1-27-34(39(49)51-3)36(33-15-10-21-45-38(33)41(42,43)44)35(28(2)46-27)40(50)52-26-20-29-16-18-32(19-17-29)47-22-24-48(25-23-47)37(30-11-6-4-7-12-30)31-13-8-5-9-14-31;5-3(6)1-2-4(7)8/h2*4-19,21,36-37,46H,20,22-26H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of bis(5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate);(E)-but-2-enedioic acid?
bis(5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate);(E)-but-2-enedioic acid has a molecular weight of 1537.67 g/mol, XLogP of 14.12, 22 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-O-[2-[4-(4-benzhydrylpiperazin-1-yl)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)-3-pyridinyl]-1,4-dihydropyridine-3,5-dicarboxylate);(E)-but-2-enedioic acid is sourced from PubChem (CID 11980104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).