5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R,4S)-4-methyloxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole

C38H34F3N5O5 — CID 178144057

About 5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R,4S)-4-methyloxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole

5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R,4S)-4-methyloxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole (PubChem CID 178144057) has the molecular formula C38H34F3N5O5 and a molecular weight of 697.71 g/mol. Its IUPAC name is 5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R,4S)-4-methyloxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R,4S)-4-methyloxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole
• PubChem CID: 178144057
• Molecular Formula: C38H34F3N5O5
• Molecular Weight: 697.71 g/mol
• Exact Mass: 697.25
• IUPAC Name: 5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R,4S)-4-methyloxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole
• SMILES: COc1ccc(COc2cc(-c3nnc(Cc4cc(F)c(-c5cccc(OCc6ccc(C)cc6F)n5)cc4F)n3[C@H]3COC[C@H]3C)on2)cc1
• InChI: InChI=1S/C38H34F3N5O5/c1-22-7-10-25(29(39)13-22)20-50-36-6-4-5-32(42-36)28-16-30(40)26(14-31(28)41)15-35-43-44-38(46(35)33-21-48-18-23(33)2)34-17-37(45-51-34)49-19-24-8-11-27(47-3)12-9-24/h4-14,16-17,23,33H,15,18-21H2,1-3H3/t23-,33+/m1/s1
• InChIKey: AYNXMWFJTJOERZ-NHRFMIRVSA-N
• XLogP: 7.69
• TPSA: 106.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.71
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R,4S)-4-methyloxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole?

The IUPAC name of 5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R,4S)-4-methyloxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole (CID 178144057) is 5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R,4S)-4-methyloxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole.

What is the SMILES notation for 5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R,4S)-4-methyloxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole?

The canonical SMILES for 5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R,4S)-4-methyloxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole is COc1ccc(COc2cc(-c3nnc(Cc4cc(F)c(-c5cccc(OCc6ccc(C)cc6F)n5)cc4F)n3[C@H]3COC[C@H]3C)on2)cc1.

What is the InChIKey of 5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R,4S)-4-methyloxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole?

The InChIKey is AYNXMWFJTJOERZ-NHRFMIRVSA-N. The full InChI is InChI=1S/C38H34F3N5O5/c1-22-7-10-25(29(39)13-22)20-50-36-6-4-5-32(42-36)28-16-30(40)26(14-31(28)41)15-35-43-44-38(46(35)33-21-48-18-23(33)2)34-17-37(45-51-34)49-19-24-8-11-27(47-3)12-9-24/h4-14,16-17,23,33H,15,18-21H2,1-3H3/t23-,33+/m1/s1.

What are the key properties of 5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R,4S)-4-methyloxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole?

5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R,4S)-4-methyloxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole has a molecular weight of 697.71 g/mol, XLogP of 7.69, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[2,5-difluoro-4-[6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]phenyl]methyl]-4-[(3R,4S)-4-methyloxolan-3-yl]-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole is sourced from PubChem (CID 178144057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).