ethyl 3-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-1,2,4-oxadiazole-5-carboxylate

C19H21F3N4O6 — CID 171557087

IUPACethyl 3-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(N2C[C@H](Oc3cccc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]3C2)no1
InChIInChI=1S/C19H21F3N4O6/c1-4-28-16(27)15-24-17(25-32-15)26-8-10(14-11(9-26)30-18(2,3)31-14)29-13-7-5-6-12(23-13)19(20,21)22/h5-7,10-11,14H,4,8-9H2,1-3H3/t10-,11-,14+/m0/s1
InChIKeyLPZXKDMTRJRRPW-COPLHBTASA-N
MW458.39 g/mol
LogP2.45
Rot. Bonds5

About ethyl 3-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-1,2,4-oxadiazole-5-carboxylate

ethyl 3-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-1,2,4-oxadiazole-5-carboxylate (PubChem CID 171557087) has the molecular formula C19H21F3N4O6 and a molecular weight of 458.39 g/mol. Its IUPAC name is ethyl 3-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-1,2,4-oxadiazole-5-carboxylate
PubChem CID171557087
Molecular FormulaC19H21F3N4O6
Molecular Weight458.39 g/mol
Exact Mass458.14
IUPAC Nameethyl 3-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)c1nc(N2C[C@H](Oc3cccc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]3C2)no1
InChIInChI=1S/C19H21F3N4O6/c1-4-28-16(27)15-24-17(25-32-15)26-8-10(14-11(9-26)30-18(2,3)31-14)29-13-7-5-6-12(23-13)19(20,21)22/h5-7,10-11,14H,4,8-9H2,1-3H3/t10-,11-,14+/m0/s1
InChIKeyLPZXKDMTRJRRPW-COPLHBTASA-N
XLogP2.45
TPSA109.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-1,2,4-oxadiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,7S,7aR)-2,2-dimethyl-5-(1,2,4-oxadiazol-3-yl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171557010
(3aS,7S,7aR)-2,2-dimethyl-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 171557716
ethyl 3-[(3S,4S,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]-1,2,4-oxadiazole-5-carboxylate
CID 171558414
(3S,4S,5S)-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-5-[[6-(trifluoromethyl)-2-pyridinyl]oxy]piperidine-3,4-diol
CID 177777713
Ethyl 3-(3,4-dihydroxypiperidin-1-yl)-1,2,4-oxadiazole-5-carboxylate;[6-(trifluoromethyl)-2-pyridinyl] hypofluorite
CID 178007514
2,2-dimethyl-5-(5-phenyl-1,2,4-oxadiazol-3-yl)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine
CID 178007614
5-(Methoxymethyl)-3-[2-({1-[(6-methoxy-2-pyridyl)methyl]-3-piperidyl}oxy)ethyl]-1,2,4-oxadiazole
CID 137911103

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of ethyl 3-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-1,2,4-oxadiazole-5-carboxylate (CID 171557087) is ethyl 3-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)c1nc(N2C[C@H](Oc3cccc(C(F)(F)F)n3)[C@H]3OC(C)(C)O[C@H]3C2)no1.
What is the InChIKey of ethyl 3-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is LPZXKDMTRJRRPW-COPLHBTASA-N. The full InChI is InChI=1S/C19H21F3N4O6/c1-4-28-16(27)15-24-17(25-32-15)26-8-10(14-11(9-26)30-18(2,3)31-14)29-13-7-5-6-12(23-13)19(20,21)22/h5-7,10-11,14H,4,8-9H2,1-3H3/t10-,11-,14+/m0/s1.
What are the key properties of ethyl 3-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-1,2,4-oxadiazole-5-carboxylate?
ethyl 3-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 458.39 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3aS,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 171557087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).