(1S,2S,3S,4R)-N-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide

C19H22FN3O2 — CID 171337173

IUPAC(1S,2S,3S,4R)-N-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide
SMILESCCN(C)C(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C19H22FN3O2/c1-3-23(2)19(24)16-13-5-4-12(10-13)15(16)18-21-17(22-25-18)11-6-8-14(20)9-7-11/h6-9,12-13,15-16H,3-5,10H2,1-2H3/t12-,13+,15+,16+/m1/s1
InChIKeyDKACBXROLVEMCP-VRKREXBASA-N
MW343.40 g/mol
LogP3.48
Rot. Bonds4

About (1S,2S,3S,4R)-N-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,3S,4R)-N-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 171337173) has the molecular formula C19H22FN3O2 and a molecular weight of 343.40 g/mol. Its IUPAC name is (1S,2S,3S,4R)-N-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3S,4R)-N-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide
PubChem CID171337173
Molecular FormulaC19H22FN3O2
Molecular Weight343.40 g/mol
Exact Mass343.17
IUPAC Name(1S,2S,3S,4R)-N-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide
SMILESCCN(C)C(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C19H22FN3O2/c1-3-23(2)19(24)16-13-5-4-12(10-13)15(16)18-21-17(22-25-18)11-6-8-14(20)9-7-11/h6-9,12-13,15-16H,3-5,10H2,1-2H3/t12-,13+,15+,16+/m1/s1
InChIKeyDKACBXROLVEMCP-VRKREXBASA-N
XLogP3.48
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2S,3S,4R)-N-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-ethyl-N-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 171336986
azetidin-1-yl-[(1S,2S,3S,4R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone
CID 171337170
(1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-propylbicyclo[2.2.1]heptane-2-carboxamide
CID 171336985
(1S,2S,3S,4R)-N-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171337159
(1S,2S,3S,4R)-N-cyclopropyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171337163
[3-(4-ethylphenyl)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl] N-ethyl-N-methylcarbamate
CID 67084285
(1S,2S,3S,4R)-N-[(1-methylimidazol-2-yl)methyl]-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171337161
(3-methoxyazetidin-1-yl)-[(1S,2S,3S,4R)-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-bicyclo[2.2.1]heptanyl]methanone
CID 171337155
(1S,2S,3S,4R)-N-[(1-methylimidazol-2-yl)methyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 171336878
(1S,2S,3S,4R)-3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-cyclopentylbicyclo[2.2.1]heptane-2-carboxamide
CID 171337004
(1S,2S,3S,4R)-N-[(4-chlorophenyl)methyl]-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171337048
(1S,2S,3S,4R)-N-(oxan-4-yl)-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 171336924

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-N-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,3S,4R)-N-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide (CID 171337173) is (1S,2S,3S,4R)-N-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,3S,4R)-N-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,3S,4R)-N-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide is CCN(C)C(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of (1S,2S,3S,4R)-N-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is DKACBXROLVEMCP-VRKREXBASA-N. The full InChI is InChI=1S/C19H22FN3O2/c1-3-23(2)19(24)16-13-5-4-12(10-13)15(16)18-21-17(22-25-18)11-6-8-14(20)9-7-11/h6-9,12-13,15-16H,3-5,10H2,1-2H3/t12-,13+,15+,16+/m1/s1.
What are the key properties of (1S,2S,3S,4R)-N-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,3S,4R)-N-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 343.40 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-N-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 171337173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).