5-[[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole

C21H23F3N6O2 — CID 58557608

IUPAC5-[[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole
SMILESCC[C@@H]1C[C@@H](Cc2nc(COC)no2)C[C@@H]1c1nc(C(F)(F)F)c2cnc3[nH]ccc3n12
InChIInChI=1S/C21H23F3N6O2/c1-3-12-6-11(8-17-27-16(10-31-2)29-32-17)7-13(12)20-28-18(21(22,23)24)15-9-26-19-14(30(15)20)4-5-25-19/h4-5,9,11-13,25H,3,6-8,10H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyWKQOPNVXBFNTAN-UPJWGTAASA-N
MW448.45 g/mol
LogP4.52
Rot. Bonds6

About 5-[[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole

5-[[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole (PubChem CID 58557608) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is 5-[[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole
PubChem CID58557608
Molecular FormulaC21H23F3N6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name5-[[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole
SMILESCC[C@@H]1C[C@@H](Cc2nc(COC)no2)C[C@@H]1c1nc(C(F)(F)F)c2cnc3[nH]ccc3n12
InChIInChI=1S/C21H23F3N6O2/c1-3-12-6-11(8-17-27-16(10-31-2)29-32-17)7-13(12)20-28-18(21(22,23)24)15-9-26-19-14(30(15)20)4-5-25-19/h4-5,9,11-13,25H,3,6-8,10H2,1-2H3/t11-,12-,13+/m1/s1
InChIKeyWKQOPNVXBFNTAN-UPJWGTAASA-N
XLogP4.52
TPSA94.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.45
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole (CID 58557608) is 5-[[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole is CC[C@@H]1C[C@@H](Cc2nc(COC)no2)C[C@@H]1c1nc(C(F)(F)F)c2cnc3[nH]ccc3n12.
What is the InChIKey of 5-[[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole?
The InChIKey is WKQOPNVXBFNTAN-UPJWGTAASA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-3-12-6-11(8-17-27-16(10-31-2)29-32-17)7-13(12)20-28-18(21(22,23)24)15-9-26-19-14(30(15)20)4-5-25-19/h4-5,9,11-13,25H,3,6-8,10H2,1-2H3/t11-,12-,13+/m1/s1.
What are the key properties of 5-[[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole?
5-[[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole has a molecular weight of 448.45 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,3R,4S)-3-ethyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 58557608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).