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

C36H29ClF3N5O5 — CID 178143971

IUPAC5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[(2S)-oxetan-2-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)n3C[C@@H]3CCO3)on2)cc1
InChIInChI=1S/C36H29ClF3N5O5/c1-46-25-9-5-21(6-10-25)19-48-35-17-32(50-44-35)36-43-42-33(45(36)18-26-11-12-47-26)14-23-13-30(40)27(16-29(23)39)31-3-2-4-34(41-31)49-20-22-7-8-24(37)15-28(22)38/h2-10,13,15-17,26H,11-12,14,18-20H2,1H3/t26-/m0/s1
InChIKeyWEDKFFFIKANQAA-SANMLTNESA-N
MW704.11 g/mol
LogP7.61
Rot. Bonds13

About 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[(2S)-oxetan-2-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-[[(2S)-oxetan-2-yl]methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole (PubChem CID 178143971) has the molecular formula C36H29ClF3N5O5 and a molecular weight of 704.11 g/mol. Its IUPAC name is 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[(2S)-oxetan-2-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-[[(2S)-oxetan-2-yl]methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole
PubChem CID178143971
Molecular FormulaC36H29ClF3N5O5
Molecular Weight704.11 g/mol
Exact Mass703.18
IUPAC Name5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[(2S)-oxetan-2-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)n3C[C@@H]3CCO3)on2)cc1
InChIInChI=1S/C36H29ClF3N5O5/c1-46-25-9-5-21(6-10-25)19-48-35-17-32(50-44-35)36-43-42-33(45(36)18-26-11-12-47-26)14-23-13-30(40)27(16-29(23)39)31-3-2-4-34(41-31)49-20-22-7-8-24(37)15-28(22)38/h2-10,13,15-17,26H,11-12,14,18-20H2,1H3/t26-/m0/s1
InChIKeyWEDKFFFIKANQAA-SANMLTNESA-N
XLogP7.61
TPSA106.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.11
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[(2S)-oxetan-2-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-[[(2S)-oxetan-2-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-[[(2S)-oxetan-2-yl]methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole (CID 178143971) is 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[(2S)-oxetan-2-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-[[(2S)-oxetan-2-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-[[(2S)-oxetan-2-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)n3C[C@@H]3CCO3)on2)cc1.
What is the InChIKey of 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[(2S)-oxetan-2-yl]methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole?
The InChIKey is WEDKFFFIKANQAA-SANMLTNESA-N. The full InChI is InChI=1S/C36H29ClF3N5O5/c1-46-25-9-5-21(6-10-25)19-48-35-17-32(50-44-35)36-43-42-33(45(36)18-26-11-12-47-26)14-23-13-30(40)27(16-29(23)39)31-3-2-4-34(41-31)49-20-22-7-8-24(37)15-28(22)38/h2-10,13,15-17,26H,11-12,14,18-20H2,1H3/t26-/m0/s1.
What are the key properties of 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-[[(2S)-oxetan-2-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-[[(2S)-oxetan-2-yl]methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole has a molecular weight of 704.11 g/mol, XLogP of 7.61, 13 rotatable bonds, 0 hydrogen bond donors, and 10 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-[[(2S)-oxetan-2-yl]methyl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole is sourced from PubChem (CID 178143971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).