5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole

C38H28ClF6N7O4 — CID 178143865

IUPAC5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole
SMILESCOc1ccc(COc2cc(-c3nnc(Cc4cc(F)c(-c5cccc(OCc6ccc(Cl)cc6F)n5)cc4F)n3Cc3cncn3CC(F)(F)F)on2)cc1
InChIInChI=1S/C38H28ClF6N7O4/c1-53-27-9-5-22(6-10-27)18-54-36-15-33(56-50-36)37-49-48-34(52(37)17-26-16-46-21-51(26)20-38(43,44)45)12-24-11-31(42)28(14-30(24)41)32-3-2-4-35(47-32)55-19-23-7-8-25(39)13-29(23)40/h2-11,13-16,21H,12,17-20H2,1H3
InChIKeyIAMWZIAVAOJGRM-UHFFFAOYSA-N
MW796.13 g/mol
LogP8.63
Rot. Bonds14

About 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole

5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole (PubChem CID 178143865) has the molecular formula C38H28ClF6N7O4 and a molecular weight of 796.13 g/mol. Its IUPAC name is 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole.

Molecular Properties

Compound Name5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole
PubChem CID178143865
Molecular FormulaC38H28ClF6N7O4
Molecular Weight796.13 g/mol
Exact Mass795.18
IUPAC Name5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole
SMILESCOc1ccc(COc2cc(-c3nnc(Cc4cc(F)c(-c5cccc(OCc6ccc(Cl)cc6F)n5)cc4F)n3Cc3cncn3CC(F)(F)F)on2)cc1
InChIInChI=1S/C38H28ClF6N7O4/c1-53-27-9-5-22(6-10-27)18-54-36-15-33(56-50-36)37-49-48-34(52(37)17-26-16-46-21-51(26)20-38(43,44)45)12-24-11-31(42)28(14-30(24)41)32-3-2-4-35(47-32)55-19-23-7-8-25(39)13-29(23)40/h2-11,13-16,21H,12,17-20H2,1H3
InChIKeyIAMWZIAVAOJGRM-UHFFFAOYSA-N
XLogP8.63
TPSA115.14 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.13
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole?
The IUPAC name of 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole (CID 178143865) is 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole.
What is the SMILES notation for 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole?
The canonical SMILES for 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole is COc1ccc(COc2cc(-c3nnc(Cc4cc(F)c(-c5cccc(OCc6ccc(Cl)cc6F)n5)cc4F)n3Cc3cncn3CC(F)(F)F)on2)cc1.
What is the InChIKey of 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole?
The InChIKey is IAMWZIAVAOJGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28ClF6N7O4/c1-53-27-9-5-22(6-10-27)18-54-36-15-33(56-50-36)37-49-48-34(52(37)17-26-16-46-21-51(26)20-38(43,44)45)12-24-11-31(42)28(14-30(24)41)32-3-2-4-35(47-32)55-19-23-7-8-25(39)13-29(23)40/h2-11,13-16,21H,12,17-20H2,1H3.
What are the key properties of 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole?
5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole has a molecular weight of 796.13 g/mol, XLogP of 8.63, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[3-(2,2,2-trifluoroethyl)imidazol-4-yl]methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole is sourced from PubChem (CID 178143865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).