4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

C39H28F6N8O4 — CID 178144071

IUPAC4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
SMILESCOc1ccc(COc2cc(-c3nnc(Cc4cc(F)c(-c5cccc(OCc6ccc(C#N)cc6F)n5)cc4F)n3Cc3cncn3CC(F)(F)F)on2)cc1
InChIInChI=1S/C39H28F6N8O4/c1-54-28-9-6-23(7-10-28)19-55-37-15-34(57-51-37)38-50-49-35(53(38)18-27-17-47-22-52(27)21-39(43,44)45)13-26-12-32(42)29(14-31(26)41)33-3-2-4-36(48-33)56-20-25-8-5-24(16-46)11-30(25)40/h2-12,14-15,17,22H,13,18-21H2,1H3
InChIKeyKMVCLKKFKVGRTC-UHFFFAOYSA-N
MW786.69 g/mol
LogP7.85
Rot. Bonds14

About 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile

4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (PubChem CID 178144071) has the molecular formula C39H28F6N8O4 and a molecular weight of 786.69 g/mol. Its IUPAC name is 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
PubChem CID178144071
Molecular FormulaC39H28F6N8O4
Molecular Weight786.69 g/mol
Exact Mass786.21
IUPAC Name4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
SMILESCOc1ccc(COc2cc(-c3nnc(Cc4cc(F)c(-c5cccc(OCc6ccc(C#N)cc6F)n5)cc4F)n3Cc3cncn3CC(F)(F)F)on2)cc1
InChIInChI=1S/C39H28F6N8O4/c1-54-28-9-6-23(7-10-28)19-55-37-15-34(57-51-37)38-50-49-35(53(38)18-27-17-47-22-52(27)21-39(43,44)45)13-26-12-32(42)29(14-31(26)41)33-3-2-4-36(48-33)56-20-25-8-5-24(16-46)11-30(25)40/h2-12,14-15,17,22H,13,18-21H2,1H3
InChIKeyKMVCLKKFKVGRTC-UHFFFAOYSA-N
XLogP7.85
TPSA138.93 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.69
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile (CID 178144071) is 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is COc1ccc(COc2cc(-c3nnc(Cc4cc(F)c(-c5cccc(OCc6ccc(C#N)cc6F)n5)cc4F)n3Cc3cncn3CC(F)(F)F)on2)cc1.
What is the InChIKey of 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
The InChIKey is KMVCLKKFKVGRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28F6N8O4/c1-54-28-9-6-23(7-10-28)19-55-37-15-34(57-51-37)38-50-49-35(53(38)18-27-17-47-22-52(27)21-39(43,44)45)13-26-12-32(42)29(14-31(26)41)33-3-2-4-36(48-33)56-20-25-8-5-24(16-46)11-30(25)40/h2-12,14-15,17,22H,13,18-21H2,1H3.
What are the key properties of 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile?
4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile has a molecular weight of 786.69 g/mol, XLogP of 7.85, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2,5-difluoro-4-[[5-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]methyl]phenyl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 178144071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).