2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole

C33H22F6N4O3 — CID 134134810

IUPAC2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole
SMILESCOc1ccc(-c2nc(-c3cccc(-n4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)nn4)c3)oc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H22F6N4O3/c1-44-26-10-6-19(7-11-26)29-30(20-8-12-27(45-2)13-9-20)46-31(40-29)21-4-3-5-25(16-21)43-18-28(41-42-43)22-14-23(32(34,35)36)17-24(15-22)33(37,38)39/h3-18H,1-2H3
InChIKeyGBXAOAZNMQDOBZ-UHFFFAOYSA-N
MW636.55 g/mol
LogP8.98
Rot. Bonds7

About 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole

2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole (PubChem CID 134134810) has the molecular formula C33H22F6N4O3 and a molecular weight of 636.55 g/mol. Its IUPAC name is 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole.

Molecular Properties

Compound Name2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole
PubChem CID134134810
Molecular FormulaC33H22F6N4O3
Molecular Weight636.55 g/mol
Exact Mass636.16
IUPAC Name2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole
SMILESCOc1ccc(-c2nc(-c3cccc(-n4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)nn4)c3)oc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H22F6N4O3/c1-44-26-10-6-19(7-11-26)29-30(20-8-12-27(45-2)13-9-20)46-31(40-29)21-4-3-5-25(16-21)43-18-28(41-42-43)22-14-23(32(34,35)36)17-24(15-22)33(37,38)39/h3-18H,1-2H3
InChIKeyGBXAOAZNMQDOBZ-UHFFFAOYSA-N
XLogP8.98
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.55
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole?
The IUPAC name of 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole (CID 134134810) is 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole.
What is the SMILES notation for 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole?
The canonical SMILES for 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole is COc1ccc(-c2nc(-c3cccc(-n4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)nn4)c3)oc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole?
The InChIKey is GBXAOAZNMQDOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F6N4O3/c1-44-26-10-6-19(7-11-26)29-30(20-8-12-27(45-2)13-9-20)46-31(40-29)21-4-3-5-25(16-21)43-18-28(41-42-43)22-14-23(32(34,35)36)17-24(15-22)33(37,38)39/h3-18H,1-2H3.
What are the key properties of 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole?
2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole has a molecular weight of 636.55 g/mol, XLogP of 8.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3,5-bis(trifluoromethyl)phenyl]triazol-1-yl]phenyl]-4,5-bis(4-methoxyphenyl)-1,3-oxazole is sourced from PubChem (CID 134134810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).