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

C23H14F6N2O3 — CID 87814556

IUPACpyridin-3-yl-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanol
SMILESOC(c1cccnc1)c1c(-c2ccc(OC(F)(F)F)cc2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H14F6N2O3/c24-22(25,26)16-7-3-14(4-8-16)21-18(20(32)15-2-1-11-30-12-15)19(31-34-21)13-5-9-17(10-6-13)33-23(27,28)29/h1-12,20,32H
InChIKeySAMLRRJLUTZTGP-UHFFFAOYSA-N
MW480.36 g/mol
LogP6.40
Rot. Bonds5

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

pyridin-3-yl-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanol (PubChem CID 87814556) has the molecular formula C23H14F6N2O3 and a molecular weight of 480.36 g/mol. Its IUPAC name is pyridin-3-yl-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanol.

Molecular Properties

Compound Namepyridin-3-yl-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanol
PubChem CID87814556
Molecular FormulaC23H14F6N2O3
Molecular Weight480.36 g/mol
Exact Mass480.09
IUPAC Namepyridin-3-yl-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanol
SMILESOC(c1cccnc1)c1c(-c2ccc(OC(F)(F)F)cc2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H14F6N2O3/c24-22(25,26)16-7-3-14(4-8-16)21-18(20(32)15-2-1-11-30-12-15)19(31-34-21)13-5-9-17(10-6-13)33-23(27,28)29/h1-12,20,32H
InChIKeySAMLRRJLUTZTGP-UHFFFAOYSA-N
XLogP6.40
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.36
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanol?
The IUPAC name of pyridin-3-yl-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanol (CID 87814556) is pyridin-3-yl-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanol.
What is the SMILES notation for pyridin-3-yl-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanol?
The canonical SMILES for pyridin-3-yl-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanol is OC(c1cccnc1)c1c(-c2ccc(OC(F)(F)F)cc2)noc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of pyridin-3-yl-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanol?
The InChIKey is SAMLRRJLUTZTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6N2O3/c24-22(25,26)16-7-3-14(4-8-16)21-18(20(32)15-2-1-11-30-12-15)19(31-34-21)13-5-9-17(10-6-13)33-23(27,28)29/h1-12,20,32H.
What are the key properties of pyridin-3-yl-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanol?
pyridin-3-yl-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanol has a molecular weight of 480.36 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl-[3-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanol is sourced from PubChem (CID 87814556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).