2-[[(1R)-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2,3,7,7a-tetrahydro-1H-inden-1-yl]amino]ethanol

C24H22F3N3O2S — CID 149393221

IUPAC2-[[(1R)-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2,3,7,7a-tetrahydro-1H-inden-1-yl]amino]ethanol
SMILESOCCN[C@@H]1CCC2=C(c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)C=CCC21
InChIInChI=1S/C24H22F3N3O2S/c25-24(26,27)21-18(14-5-2-1-3-6-14)13-20(33-21)23-29-22(30-32-23)17-8-4-7-16-15(17)9-10-19(16)28-11-12-31/h1-6,8,13,16,19,28,31H,7,9-12H2/t16?,19-/m1/s1
InChIKeyYNYDFXYUVDPNAU-LRTDYKAYSA-N
MW473.52 g/mol
LogP5.56
Rot. Bonds6

About 2-[[(1R)-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2,3,7,7a-tetrahydro-1H-inden-1-yl]amino]ethanol

2-[[(1R)-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2,3,7,7a-tetrahydro-1H-inden-1-yl]amino]ethanol (PubChem CID 149393221) has the molecular formula C24H22F3N3O2S and a molecular weight of 473.52 g/mol. Its IUPAC name is 2-[[(1R)-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2,3,7,7a-tetrahydro-1H-inden-1-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[(1R)-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2,3,7,7a-tetrahydro-1H-inden-1-yl]amino]ethanol
PubChem CID149393221
Molecular FormulaC24H22F3N3O2S
Molecular Weight473.52 g/mol
Exact Mass473.14
IUPAC Name2-[[(1R)-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2,3,7,7a-tetrahydro-1H-inden-1-yl]amino]ethanol
SMILESOCCN[C@@H]1CCC2=C(c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)C=CCC21
InChIInChI=1S/C24H22F3N3O2S/c25-24(26,27)21-18(14-5-2-1-3-6-14)13-20(33-21)23-29-22(30-32-23)17-8-4-7-16-15(17)9-10-19(16)28-11-12-31/h1-6,8,13,16,19,28,31H,7,9-12H2/t16?,19-/m1/s1
InChIKeyYNYDFXYUVDPNAU-LRTDYKAYSA-N
XLogP5.56
TPSA71.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(1R)-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2,3,7,7a-tetrahydro-1H-inden-1-yl]amino]ethanol with MolForge

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Related Compounds

5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 4077460
3-methyl-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
CID 59434160
ethyl N-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 140613015
3-(3-methyl-4-pyridinyl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
CID 25110359
3-(1H-indazol-4-yl)-5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazole
CID 141217820
2-ethyl-1-[[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 69228223
2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
CID 66955622
sodium 3-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
CID 59318357
2-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoic acid
CID 157349337
butanoic acid;4-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoic acid
CID 159069145
1-[[2-chloro-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]pyrazole-3-carbaldehyde
CID 89029322
ethyl 4-[5-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]indazol-1-yl]butanoate
CID 59316771

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2,3,7,7a-tetrahydro-1H-inden-1-yl]amino]ethanol?
The IUPAC name of 2-[[(1R)-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2,3,7,7a-tetrahydro-1H-inden-1-yl]amino]ethanol (CID 149393221) is 2-[[(1R)-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2,3,7,7a-tetrahydro-1H-inden-1-yl]amino]ethanol.
What is the SMILES notation for 2-[[(1R)-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2,3,7,7a-tetrahydro-1H-inden-1-yl]amino]ethanol?
The canonical SMILES for 2-[[(1R)-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2,3,7,7a-tetrahydro-1H-inden-1-yl]amino]ethanol is OCCN[C@@H]1CCC2=C(c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)C=CCC21.
What is the InChIKey of 2-[[(1R)-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2,3,7,7a-tetrahydro-1H-inden-1-yl]amino]ethanol?
The InChIKey is YNYDFXYUVDPNAU-LRTDYKAYSA-N. The full InChI is InChI=1S/C24H22F3N3O2S/c25-24(26,27)21-18(14-5-2-1-3-6-14)13-20(33-21)23-29-22(30-32-23)17-8-4-7-16-15(17)9-10-19(16)28-11-12-31/h1-6,8,13,16,19,28,31H,7,9-12H2/t16?,19-/m1/s1.
What are the key properties of 2-[[(1R)-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2,3,7,7a-tetrahydro-1H-inden-1-yl]amino]ethanol?
2-[[(1R)-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2,3,7,7a-tetrahydro-1H-inden-1-yl]amino]ethanol has a molecular weight of 473.52 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]-2,3,7,7a-tetrahydro-1H-inden-1-yl]amino]ethanol is sourced from PubChem (CID 149393221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).