[5-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol;[5-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol

C46H34F6N4O5 — CID 87392564

IUPAC[5-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol;[5-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol
SMILESCc1ccc(-c2onc(-c3ccc(OC(F)(F)F)cc3)c2C(O)c2cccnc2)cc1.Cc1ccc(-c2onc(-c3cccc(C(F)(F)F)c3)c2C(O)c2cccnc2)cc1
InChIInChI=1S/C23H17F3N2O3.C23H17F3N2O2/c1-14-4-6-16(7-5-14)22-19(21(29)17-3-2-12-27-13-17)20(28-31-22)15-8-10-18(11-9-15)30-23(24,25)26;1-14-7-9-15(10-8-14)22-19(21(29)17-5-3-11-27-13-17)20(28-30-22)16-4-2-6-18(12-16)23(24,25)26/h2-13,21,29H,1H3;2-13,21,29H,1H3
InChIKeyCGZIWKPGOANXMK-UHFFFAOYSA-N
MW836.79 g/mol
LogP11.50
Rot. Bonds9

About [5-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol;[5-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol

[5-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol;[5-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol (PubChem CID 87392564) has the molecular formula C46H34F6N4O5 and a molecular weight of 836.79 g/mol. Its IUPAC name is [5-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol;[5-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[5-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol;[5-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol
PubChem CID87392564
Molecular FormulaC46H34F6N4O5
Molecular Weight836.79 g/mol
Exact Mass836.24
IUPAC Name[5-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol;[5-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol
SMILESCc1ccc(-c2onc(-c3ccc(OC(F)(F)F)cc3)c2C(O)c2cccnc2)cc1.Cc1ccc(-c2onc(-c3cccc(C(F)(F)F)c3)c2C(O)c2cccnc2)cc1
InChIInChI=1S/C23H17F3N2O3.C23H17F3N2O2/c1-14-4-6-16(7-5-14)22-19(21(29)17-3-2-12-27-13-17)20(28-31-22)15-8-10-18(11-9-15)30-23(24,25)26;1-14-7-9-15(10-8-14)22-19(21(29)17-5-3-11-27-13-17)20(28-30-22)16-4-2-6-18(12-16)23(24,25)26/h2-13,21,29H,1H3;2-13,21,29H,1H3
InChIKeyCGZIWKPGOANXMK-UHFFFAOYSA-N
XLogP11.50
TPSA127.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.79
LogP ≤ 511.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [5-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol;[5-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol;[5-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol?
The IUPAC name of [5-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol;[5-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol (CID 87392564) is [5-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol;[5-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for [5-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol;[5-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol?
The canonical SMILES for [5-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol;[5-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol is Cc1ccc(-c2onc(-c3ccc(OC(F)(F)F)cc3)c2C(O)c2cccnc2)cc1.Cc1ccc(-c2onc(-c3cccc(C(F)(F)F)c3)c2C(O)c2cccnc2)cc1.
What is the InChIKey of [5-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol;[5-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol?
The InChIKey is CGZIWKPGOANXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O3.C23H17F3N2O2/c1-14-4-6-16(7-5-14)22-19(21(29)17-3-2-12-27-13-17)20(28-31-22)15-8-10-18(11-9-15)30-23(24,25)26;1-14-7-9-15(10-8-14)22-19(21(29)17-5-3-11-27-13-17)20(28-30-22)16-4-2-6-18(12-16)23(24,25)26/h2-13,21,29H,1H3;2-13,21,29H,1H3.
What are the key properties of [5-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol;[5-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol?
[5-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol;[5-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol has a molecular weight of 836.79 g/mol, XLogP of 11.50, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol;[5-(4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 87392564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).