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

C38H28ClF3N6O4 — CID 178143899

About 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole (PubChem CID 178143899) has the molecular formula C38H28ClF3N6O4 and a molecular weight of 725.13 g/mol. Its IUPAC name is 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole
• PubChem CID: 178143899
• Molecular Formula: C38H28ClF3N6O4
• Molecular Weight: 725.13 g/mol
• Exact Mass: 724.18
• IUPAC Name: 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole
• SMILES: COc1ccc(COc2cc(-c3nnc(Cc4cc(F)c(-c5cccc(OCc6ccc(Cl)cc6F)n5)cc4F)n3Cc3cccnc3)on2)cc1
• InChI: InChI=1S/C38H28ClF3N6O4/c1-49-28-11-7-23(8-12-28)21-50-37-18-34(52-47-37)38-46-45-35(48(38)20-24-4-3-13-43-19-24)15-26-14-32(42)29(17-31(26)41)33-5-2-6-36(44-33)51-22-25-9-10-27(39)16-30(25)40/h2-14,16-19H,15,20-22H2,1H3
• InChIKey: MDLLQFNDPTVMPG-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 110.21 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.13
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole (CID 178143899) is 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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)n3Cc3cccnc3)on2)cc1.

What is the InChIKey of 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole?

The InChIKey is MDLLQFNDPTVMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28ClF3N6O4/c1-49-28-11-7-23(8-12-28)21-50-37-18-34(52-47-37)38-46-45-35(48(38)20-24-4-3-13-43-19-24)15-26-14-32(42)29(17-31(26)41)33-5-2-6-36(44-33)51-22-25-9-10-27(39)16-30(25)40/h2-14,16-19H,15,20-22H2,1H3.

What are the key properties of 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole has a molecular weight of 725.13 g/mol, XLogP of 8.27, 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-(pyridin-3-ylmethyl)-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole is sourced from PubChem (CID 178143899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).