bis[N-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-4-(trifluoromethyl)anilino] (Z)-but-2-enedioate

C52H32F12N12O6 — CID 87260082

IUPACbis[N-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-4-(trifluoromethyl)anilino] (Z)-but-2-enedioate
SMILESCn1c(N(OC(=O)/C=C\C(=O)ON(c2ccc(C(F)(F)F)cc2)c2nc3cc(Oc4ccnc(-c5ncc(C(F)(F)F)[nH]5)c4)ccc3n2C)c2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIInChI=1S/C52H32F12N12O6/c1-73-39-13-11-31(79-33-17-19-65-37(23-33)45-67-25-41(71-45)51(59,60)61)21-35(39)69-47(73)75(29-7-3-27(4-8-29)49(53,54)55)81-43(77)15-16-44(78)82-76(30-9-5-28(6-10-30)50(56,57)58)48-70-36-22-32(12-14-40(36)74(48)2)80-34-18-20-66-38(24-34)46-68-26-42(72-46)52(62,63)64/h3-26H,1-2H3,(H,67,71)(H,68,72)/b16-15-
InChIKeyPJRMBCSGUBUGGC-NXVVXOECSA-N
MW1148.88 g/mol
LogP13.14
Rot. Bonds14

About bis[N-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-4-(trifluoromethyl)anilino] (Z)-but-2-enedioate

bis[N-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-4-(trifluoromethyl)anilino] (Z)-but-2-enedioate (PubChem CID 87260082) has the molecular formula C52H32F12N12O6 and a molecular weight of 1148.88 g/mol. Its IUPAC name is bis[N-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-4-(trifluoromethyl)anilino] (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis[N-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-4-(trifluoromethyl)anilino] (Z)-but-2-enedioate
PubChem CID87260082
Molecular FormulaC52H32F12N12O6
Molecular Weight1148.88 g/mol
Exact Mass1148.24
IUPAC Namebis[N-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-4-(trifluoromethyl)anilino] (Z)-but-2-enedioate
SMILESCn1c(N(OC(=O)/C=C\C(=O)ON(c2ccc(C(F)(F)F)cc2)c2nc3cc(Oc4ccnc(-c5ncc(C(F)(F)F)[nH]5)c4)ccc3n2C)c2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIInChI=1S/C52H32F12N12O6/c1-73-39-13-11-31(79-33-17-19-65-37(23-33)45-67-25-41(71-45)51(59,60)61)21-35(39)69-47(73)75(29-7-3-27(4-8-29)49(53,54)55)81-43(77)15-16-44(78)82-76(30-9-5-28(6-10-30)50(56,57)58)48-70-36-22-32(12-14-40(36)74(48)2)80-34-18-20-66-38(24-34)46-68-26-42(72-46)52(62,63)64/h3-26H,1-2H3,(H,67,71)(H,68,72)/b16-15-
InChIKeyPJRMBCSGUBUGGC-NXVVXOECSA-N
XLogP13.14
TPSA196.32 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.88
LogP ≤ 513.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[N-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-4-(trifluoromethyl)anilino] (Z)-but-2-enedioate?
The IUPAC name of bis[N-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-4-(trifluoromethyl)anilino] (Z)-but-2-enedioate (CID 87260082) is bis[N-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-4-(trifluoromethyl)anilino] (Z)-but-2-enedioate.
What is the SMILES notation for bis[N-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-4-(trifluoromethyl)anilino] (Z)-but-2-enedioate?
The canonical SMILES for bis[N-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-4-(trifluoromethyl)anilino] (Z)-but-2-enedioate is Cn1c(N(OC(=O)/C=C\C(=O)ON(c2ccc(C(F)(F)F)cc2)c2nc3cc(Oc4ccnc(-c5ncc(C(F)(F)F)[nH]5)c4)ccc3n2C)c2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21.
What is the InChIKey of bis[N-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-4-(trifluoromethyl)anilino] (Z)-but-2-enedioate?
The InChIKey is PJRMBCSGUBUGGC-NXVVXOECSA-N. The full InChI is InChI=1S/C52H32F12N12O6/c1-73-39-13-11-31(79-33-17-19-65-37(23-33)45-67-25-41(71-45)51(59,60)61)21-35(39)69-47(73)75(29-7-3-27(4-8-29)49(53,54)55)81-43(77)15-16-44(78)82-76(30-9-5-28(6-10-30)50(56,57)58)48-70-36-22-32(12-14-40(36)74(48)2)80-34-18-20-66-38(24-34)46-68-26-42(72-46)52(62,63)64/h3-26H,1-2H3,(H,67,71)(H,68,72)/b16-15-.
What are the key properties of bis[N-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-4-(trifluoromethyl)anilino] (Z)-but-2-enedioate?
bis[N-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-4-(trifluoromethyl)anilino] (Z)-but-2-enedioate has a molecular weight of 1148.88 g/mol, XLogP of 13.14, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[N-[1-methyl-5-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-yl]-4-(trifluoromethyl)anilino] (Z)-but-2-enedioate is sourced from PubChem (CID 87260082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).