2,2,2-trifluoro-1-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]ethanol

C22H16F6N4O3 — CID 54591816

IUPAC2,2,2-trifluoro-1-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]ethanol
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(C(O)C(F)(F)F)c1
InChIInChI=1S/C22H16F6N4O3/c1-12-9-17(30-32(12)11-13-3-2-4-15(10-13)18(33)21(23,24)25)20-29-19(31-35-20)14-5-7-16(8-6-14)34-22(26,27)28/h2-10,18,33H,11H2,1H3
InChIKeyNGLWWUYLPPHYOT-UHFFFAOYSA-N
MW498.38 g/mol
LogP5.45
Rot. Bonds6

About 2,2,2-trifluoro-1-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]ethanol

2,2,2-trifluoro-1-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]ethanol (PubChem CID 54591816) has the molecular formula C22H16F6N4O3 and a molecular weight of 498.38 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]ethanol
PubChem CID54591816
Molecular FormulaC22H16F6N4O3
Molecular Weight498.38 g/mol
Exact Mass498.11
IUPAC Name2,2,2-trifluoro-1-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]ethanol
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(C(O)C(F)(F)F)c1
InChIInChI=1S/C22H16F6N4O3/c1-12-9-17(30-32(12)11-13-3-2-4-15(10-13)18(33)21(23,24)25)20-29-19(31-35-20)14-5-7-16(8-6-14)34-22(26,27)28/h2-10,18,33H,11H2,1H3
InChIKeyNGLWWUYLPPHYOT-UHFFFAOYSA-N
XLogP5.45
TPSA86.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.38
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyclopropyl-4-(4-((5-methyl-3-(3-(4-(trifluoromethoxy)phenyl)-1,2,4-oxadiazol-5-yl)-1H-pyrazol-1-yl)methyl)pyridin-2-yl)piperazine
CID 67377767
1-[2-[3-[[3-[3-[4-(Trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]indazol-1-yl]methyl]phenoxy]ethyl]piperidin-4-ol
CID 141467461
5-[1-[[3-[2-(4-Methylpiperazin-1-yl)ethoxy]phenyl]methyl]indazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 141467463
5-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 16025912
5-(2-Ethyl-5-methylpyrazol-3-yl)-3-(3-methoxy-4-methylphenyl)-1,2,4-oxadiazole
CID 25110168
2-(4-ethoxyphenyl)-5-({3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-4H,5H-pyrazolo[1,5-a]pyrazin-4-one
CID 27372882
2-(4-ethoxyphenyl)-5-{[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4H,5H-pyrazolo[1,5-a]pyrazin-4-one
CID 27372883
[5-[1-[(4-Methoxyphenyl)methyl]indazol-3-yl]-1,2,4-oxadiazol-3-yl]methanamine
CID 42637131
3-(4-Fluorophenyl)-5-[5-(4-methoxy-2-methylbenzoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL]-1,2,4-oxadiazole
CID 53018563
3-(4-Fluorophenyl)-5-[5-(4-methoxybenzoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL]-1,2,4-oxadiazole
CID 53018572
1-{3-[3-(3-Fluorophenyl)-1,2,4-oxadiazol-5-YL]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-5-YL}-2-(3-methoxyphenyl)ethan-1-one
CID 53018582
3-(3-Fluorophenyl)-5-[5-(4-methoxy-2-methylbenzoyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL]-1,2,4-oxadiazole
CID 53018598

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]ethanol (CID 54591816) is 2,2,2-trifluoro-1-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]ethanol is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(C(O)C(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-1-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]ethanol?
The InChIKey is NGLWWUYLPPHYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N4O3/c1-12-9-17(30-32(12)11-13-3-2-4-15(10-13)18(33)21(23,24)25)20-29-19(31-35-20)14-5-7-16(8-6-14)34-22(26,27)28/h2-10,18,33H,11H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]ethanol?
2,2,2-trifluoro-1-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]ethanol has a molecular weight of 498.38 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]ethanol is sourced from PubChem (CID 54591816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).