ethyl (3aR,7aS)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate

C21H24F3N3O3 — CID 167956985

IUPACethyl (3aR,7aS)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate
SMILESCCOC(=O)[C@@]12CCCC[C@@H]1N(Cc1nc(-c3cccc(C(F)(F)F)c3)no1)CC2
InChIInChI=1S/C21H24F3N3O3/c1-2-29-19(28)20-9-4-3-8-16(20)27(11-10-20)13-17-25-18(26-30-17)14-6-5-7-15(12-14)21(22,23)24/h5-7,12,16H,2-4,8-11,13H2,1H3/t16-,20+/m0/s1
InChIKeyOCEGOELRJRTWLV-OXJNMPFZSA-N
MW423.44 g/mol
LogP4.45
Rot. Bonds5

About ethyl (3aR,7aS)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate

ethyl (3aR,7aS)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate (PubChem CID 167956985) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is ethyl (3aR,7aS)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,7aS)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate
PubChem CID167956985
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Nameethyl (3aR,7aS)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate
SMILESCCOC(=O)[C@@]12CCCC[C@@H]1N(Cc1nc(-c3cccc(C(F)(F)F)c3)no1)CC2
InChIInChI=1S/C21H24F3N3O3/c1-2-29-19(28)20-9-4-3-8-16(20)27(11-10-20)13-17-25-18(26-30-17)14-6-5-7-15(12-14)21(22,23)24/h5-7,12,16H,2-4,8-11,13H2,1H3/t16-,20+/m0/s1
InChIKeyOCEGOELRJRTWLV-OXJNMPFZSA-N
XLogP4.45
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3aR,7aS)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate with MolForge

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Related Compounds

ethyl 1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylate
CID 55486767
ethyl 1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 26404168
3,3-dimethyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-amine
CID 120774537
N,N-dimethyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 46407078
N-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 24595481
1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904082
ethyl (3aR)-1-benzyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylate
CID 146158159
5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 41303738
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 18138138
[3-methyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120771783
(4-hydroxyphenyl)-[1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanone
CID 86919414
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 46690067

Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,7aS)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate?
The IUPAC name of ethyl (3aR,7aS)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate (CID 167956985) is ethyl (3aR,7aS)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate.
What is the SMILES notation for ethyl (3aR,7aS)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate?
The canonical SMILES for ethyl (3aR,7aS)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate is CCOC(=O)[C@@]12CCCC[C@@H]1N(Cc1nc(-c3cccc(C(F)(F)F)c3)no1)CC2.
What is the InChIKey of ethyl (3aR,7aS)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate?
The InChIKey is OCEGOELRJRTWLV-OXJNMPFZSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-2-29-19(28)20-9-4-3-8-16(20)27(11-10-20)13-17-25-18(26-30-17)14-6-5-7-15(12-14)21(22,23)24/h5-7,12,16H,2-4,8-11,13H2,1H3/t16-,20+/m0/s1.
What are the key properties of ethyl (3aR,7aS)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate?
ethyl (3aR,7aS)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate has a molecular weight of 423.44 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,7aS)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-3,4,5,6,7,7a-hexahydro-2H-indole-3a-carboxylate is sourced from PubChem (CID 167956985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).