[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carboxylate

C66H56Cl2F6N6O7 — CID 170323133

IUPAC[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carboxylate
SMILESCOC(C)(C)C(C)n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(Cl)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(Cl)cc7F)n6)cc5F)n(C(C)C(C)(C)OC)c4c3)cc21
InChIInChI=1S/C66H56Cl2F6N6O7/c1-35(65(3,4)83-7)79-57-25-37(17-21-55(57)75-59(79)27-41-23-51(73)45(31-49(41)71)53-11-9-13-61(77-53)85-33-39-15-19-43(67)29-47(39)69)63(81)87-64(82)38-18-22-56-58(26-38)80(36(2)66(5,6)84-8)60(76-56)28-42-24-52(74)46(32-50(42)72)54-12-10-14-62(78-54)86-34-40-16-20-44(68)30-48(40)70/h9-26,29-32,35-36H,27-28,33-34H2,1-8H3
InChIKeyNWHACZZASWHGCG-UHFFFAOYSA-N
MW1230.10 g/mol
LogP15.96
Rot. Bonds20

About [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carboxylate

[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carboxylate (PubChem CID 170323133) has the molecular formula C66H56Cl2F6N6O7 and a molecular weight of 1230.10 g/mol. Its IUPAC name is [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carboxylate
PubChem CID170323133
Molecular FormulaC66H56Cl2F6N6O7
Molecular Weight1230.10 g/mol
Exact Mass1228.35
IUPAC Name[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carboxylate
SMILESCOC(C)(C)C(C)n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(Cl)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(Cl)cc7F)n6)cc5F)n(C(C)C(C)(C)OC)c4c3)cc21
InChIInChI=1S/C66H56Cl2F6N6O7/c1-35(65(3,4)83-7)79-57-25-37(17-21-55(57)75-59(79)27-41-23-51(73)45(31-49(41)71)53-11-9-13-61(77-53)85-33-39-15-19-43(67)29-47(39)69)63(81)87-64(82)38-18-22-56-58(26-38)80(36(2)66(5,6)84-8)60(76-56)28-42-24-52(74)46(32-50(42)72)54-12-10-14-62(78-54)86-34-40-16-20-44(68)30-48(40)70/h9-26,29-32,35-36H,27-28,33-34H2,1-8H3
InChIKeyNWHACZZASWHGCG-UHFFFAOYSA-N
XLogP15.96
TPSA141.71 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001230.10
LogP ≤ 515.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carboxylate?
The IUPAC name of [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carboxylate (CID 170323133) is [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carboxylate.
What is the SMILES notation for [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carboxylate?
The canonical SMILES for [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carboxylate is COC(C)(C)C(C)n1c(Cc2cc(F)c(-c3cccc(OCc4ccc(Cl)cc4F)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(Cl)cc7F)n6)cc5F)n(C(C)C(C)(C)OC)c4c3)cc21.
What is the InChIKey of [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carboxylate?
The InChIKey is NWHACZZASWHGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H56Cl2F6N6O7/c1-35(65(3,4)83-7)79-57-25-37(17-21-55(57)75-59(79)27-41-23-51(73)45(31-49(41)71)53-11-9-13-61(77-53)85-33-39-15-19-43(67)29-47(39)69)63(81)87-64(82)38-18-22-56-58(26-38)80(36(2)66(5,6)84-8)60(76-56)28-42-24-52(74)46(32-50(42)72)54-12-10-14-62(78-54)86-34-40-16-20-44(68)30-48(40)70/h9-26,29-32,35-36H,27-28,33-34H2,1-8H3.
What are the key properties of [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carboxylate?
[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carboxylate has a molecular weight of 1230.10 g/mol, XLogP of 15.96, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carbonyl] 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(3-methoxy-3-methylbutan-2-yl)benzimidazole-5-carboxylate is sourced from PubChem (CID 170323133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).