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

C38H33ClF3N5O5 — CID 178143973

IUPAC5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-(4,4-dimethyloxolan-3-yl)-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)n3C3COCC3(C)C)on2)cc1
InChIInChI=1S/C38H33ClF3N5O5/c1-38(2)21-49-20-33(38)47-34(44-45-37(47)32-17-36(46-52-32)50-18-22-7-11-26(48-3)12-8-22)14-24-13-30(42)27(16-29(24)41)31-5-4-6-35(43-31)51-19-23-9-10-25(39)15-28(23)40/h4-13,15-17,33H,14,18-21H2,1-3H3
InChIKeyPIHWZORNLXVVLZ-UHFFFAOYSA-N
MW732.16 g/mol
LogP8.42
Rot. Bonds12

About 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-(4,4-dimethyloxolan-3-yl)-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-(4,4-dimethyloxolan-3-yl)-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole (PubChem CID 178143973) has the molecular formula C38H33ClF3N5O5 and a molecular weight of 732.16 g/mol. Its IUPAC name is 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-(4,4-dimethyloxolan-3-yl)-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-(4,4-dimethyloxolan-3-yl)-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole
PubChem CID178143973
Molecular FormulaC38H33ClF3N5O5
Molecular Weight732.16 g/mol
Exact Mass731.21
IUPAC Name5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-(4,4-dimethyloxolan-3-yl)-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)n3C3COCC3(C)C)on2)cc1
InChIInChI=1S/C38H33ClF3N5O5/c1-38(2)21-49-20-33(38)47-34(44-45-37(47)32-17-36(46-52-32)50-18-22-7-11-26(48-3)12-8-22)14-24-13-30(42)27(16-29(24)41)31-5-4-6-35(43-31)51-19-23-9-10-25(39)15-28(23)40/h4-13,15-17,33H,14,18-21H2,1-3H3
InChIKeyPIHWZORNLXVVLZ-UHFFFAOYSA-N
XLogP8.42
TPSA106.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.16
LogP ≤ 58.42
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-(4,4-dimethyloxolan-3-yl)-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-(4,4-dimethyloxolan-3-yl)-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-(4,4-dimethyloxolan-3-yl)-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole (CID 178143973) is 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-(4,4-dimethyloxolan-3-yl)-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-(4,4-dimethyloxolan-3-yl)-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-(4,4-dimethyloxolan-3-yl)-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)n3C3COCC3(C)C)on2)cc1.
What is the InChIKey of 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-(4,4-dimethyloxolan-3-yl)-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole?
The InChIKey is PIHWZORNLXVVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33ClF3N5O5/c1-38(2)21-49-20-33(38)47-34(44-45-37(47)32-17-36(46-52-32)50-18-22-7-11-26(48-3)12-8-22)14-24-13-30(42)27(16-29(24)41)31-5-4-6-35(43-31)51-19-23-9-10-25(39)15-28(23)40/h4-13,15-17,33H,14,18-21H2,1-3H3.
What are the key properties of 5-[5-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-4-(4,4-dimethyloxolan-3-yl)-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-(4,4-dimethyloxolan-3-yl)-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole has a molecular weight of 732.16 g/mol, XLogP of 8.42, 12 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-(4,4-dimethyloxolan-3-yl)-1,2,4-triazol-3-yl]-3-[(4-methoxyphenyl)methoxy]-1,2-oxazole is sourced from PubChem (CID 178143973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).