[2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C62H48F10N8O7 — CID 170323099

IUPAC[2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C(F)(F)F)nc4C)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(C(F)(F)F)nc7C)n6)cc5F)n(CCOC)c4c3)cc21
InChIInChI=1S/C62H48F10N8O7/c1-33-37(13-17-53(73-33)61(67,68)69)31-85-57-9-5-7-47(77-57)41-29-43(63)39(23-45(41)65)27-55-75-49-15-11-35(25-51(49)79(55)19-21-83-3)59(81)87-60(82)36-12-16-50-52(26-36)80(20-22-84-4)56(76-50)28-40-24-46(66)42(30-44(40)64)48-8-6-10-58(78-48)86-32-38-14-18-54(62(70,71)72)74-34(38)2/h5-18,23-26,29-30H,19-22,27-28,31-32H2,1-4H3
InChIKeyUTIUGAIYWJRIMO-UHFFFAOYSA-N
MW1207.09 g/mol
LogP13.14
Rot. Bonds20

About [2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

[2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 170323099) has the molecular formula C62H48F10N8O7 and a molecular weight of 1207.09 g/mol. Its IUPAC name is [2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Name[2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
PubChem CID170323099
Molecular FormulaC62H48F10N8O7
Molecular Weight1207.09 g/mol
Exact Mass1206.35
IUPAC Name[2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
SMILESCOCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C(F)(F)F)nc4C)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(C(F)(F)F)nc7C)n6)cc5F)n(CCOC)c4c3)cc21
InChIInChI=1S/C62H48F10N8O7/c1-33-37(13-17-53(73-33)61(67,68)69)31-85-57-9-5-7-47(77-57)41-29-43(63)39(23-45(41)65)27-55-75-49-15-11-35(25-51(49)79(55)19-21-83-3)59(81)87-60(82)36-12-16-50-52(26-36)80(20-22-84-4)56(76-50)28-40-24-46(66)42(30-44(40)64)48-8-6-10-58(78-48)86-32-38-14-18-54(62(70,71)72)74-34(38)2/h5-18,23-26,29-30H,19-22,27-28,31-32H2,1-4H3
InChIKeyUTIUGAIYWJRIMO-UHFFFAOYSA-N
XLogP13.14
TPSA167.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001207.09
LogP ≤ 513.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate with MolForge

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Related Compounds

methyl 2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 159867609
2-[[2,5-difluoro-4-[6-[[2-fluoro-4-(2-methyl-3-pyridinyl)phenyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 170322882
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 162244804
2-[[4-[6-[(2,5-difluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 166089575
2-[[4-[6-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 166089250
[2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 170322925
bis[(2-methylpropan-2-yl)oxy]phosphoryloxymethyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 156731078
2-[[4-[6-[[4-[2-(azetidin-3-yl)ethynyl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 166087840
2-[[4-[6-[[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 166089370
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 156731179
2-[[2,5-difluoro-4-[6-[(6-imidazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 170322935
2-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-methylbenzimidazole-5-carboxylic acid
CID 156731145

Frequently Asked Questions

What is the IUPAC name of [2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The IUPAC name of [2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 170323099) is [2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for [2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The canonical SMILES for [2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C(F)(F)F)nc4C)n3)cc2F)nc2ccc(C(=O)OC(=O)c3ccc4nc(Cc5cc(F)c(-c6cccc(OCc7ccc(C(F)(F)F)nc7C)n6)cc5F)n(CCOC)c4c3)cc21.
What is the InChIKey of [2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
The InChIKey is UTIUGAIYWJRIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H48F10N8O7/c1-33-37(13-17-53(73-33)61(67,68)69)31-85-57-9-5-7-47(77-57)41-29-43(63)39(23-45(41)65)27-55-75-49-15-11-35(25-51(49)79(55)19-21-83-3)59(81)87-60(82)36-12-16-50-52(26-36)80(20-22-84-4)56(76-50)28-40-24-46(66)42(30-44(40)64)48-8-6-10-58(78-48)86-32-38-14-18-54(62(70,71)72)74-34(38)2/h5-18,23-26,29-30H,19-22,27-28,31-32H2,1-4H3.
What are the key properties of [2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?
[2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 1207.09 g/mol, XLogP of 13.14, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 170323099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).