2-[[2,5-difluoro-4-[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid

C66H50F14N8O8 — CID 170322967

IUPAC2-[[2,5-difluoro-4-[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
SMILESCC1(C)COCC1n1c(Cc2cc(F)c(-c3ccnc(OCc4ccc(C(F)(F)F)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.CC1(C)COCC1n1c(Cc2cc(F)c(-c3ccnc(OCc4ccc(C(F)(F)F)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21
InChIInChI=1S/2C33H25F7N4O4/c2*1-32(2)15-47-14-27(32)44-26-9-18(30(45)46)8-24(37)29(26)43-28(44)10-17-7-23(36)20(12-22(17)35)25-5-6-41-31(42-25)48-13-16-3-4-19(11-21(16)34)33(38,39)40/h2*3-9,11-12,27H,10,13-15H2,1-2H3,(H,45,46)
InChIKeyCCSYSDCVGWRZLA-UHFFFAOYSA-N
MW1349.15 g/mol
LogP15.07
Rot. Bonds16

About 2-[[2,5-difluoro-4-[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid

2-[[2,5-difluoro-4-[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid (PubChem CID 170322967) has the molecular formula C66H50F14N8O8 and a molecular weight of 1349.15 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2,5-difluoro-4-[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
PubChem CID170322967
Molecular FormulaC66H50F14N8O8
Molecular Weight1349.15 g/mol
Exact Mass1348.35
IUPAC Name2-[[2,5-difluoro-4-[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid
SMILESCC1(C)COCC1n1c(Cc2cc(F)c(-c3ccnc(OCc4ccc(C(F)(F)F)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.CC1(C)COCC1n1c(Cc2cc(F)c(-c3ccnc(OCc4ccc(C(F)(F)F)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21
InChIInChI=1S/2C33H25F7N4O4/c2*1-32(2)15-47-14-27(32)44-26-9-18(30(45)46)8-24(37)29(26)43-28(44)10-17-7-23(36)20(12-22(17)35)25-5-6-41-31(42-25)48-13-16-3-4-19(11-21(16)34)33(38,39)40/h2*3-9,11-12,27H,10,13-15H2,1-2H3,(H,45,46)
InChIKeyCCSYSDCVGWRZLA-UHFFFAOYSA-N
XLogP15.07
TPSA198.72 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001349.15
LogP ≤ 515.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 2-[[2,5-difluoro-4-[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid with MolForge

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Related Compounds

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CID 149863356
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CID 150208862
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CID 150761002
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CID 152200783
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CID 152545310
CID 152545310

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-difluoro-4-[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[2,5-difluoro-4-[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid (CID 170322967) is 2-[[2,5-difluoro-4-[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[2,5-difluoro-4-[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[2,5-difluoro-4-[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid is CC1(C)COCC1n1c(Cc2cc(F)c(-c3ccnc(OCc4ccc(C(F)(F)F)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.CC1(C)COCC1n1c(Cc2cc(F)c(-c3ccnc(OCc4ccc(C(F)(F)F)cc4F)n3)cc2F)nc2c(F)cc(C(=O)O)cc21.
What is the InChIKey of 2-[[2,5-difluoro-4-[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid?
The InChIKey is CCSYSDCVGWRZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H25F7N4O4/c2*1-32(2)15-47-14-27(32)44-26-9-18(30(45)46)8-24(37)29(26)43-28(44)10-17-7-23(36)20(12-22(17)35)25-5-6-41-31(42-25)48-13-16-3-4-19(11-21(16)34)33(38,39)40/h2*3-9,11-12,27H,10,13-15H2,1-2H3,(H,45,46).
What are the key properties of 2-[[2,5-difluoro-4-[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid?
2-[[2,5-difluoro-4-[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid has a molecular weight of 1349.15 g/mol, XLogP of 15.07, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-difluoro-4-[2-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrimidin-4-yl]phenyl]methyl]-3-(4,4-dimethyloxolan-3-yl)-7-fluorobenzimidazole-5-carboxylic acid is sourced from PubChem (CID 170322967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).