(1S,2S,3S,4R)-N-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide

C20H22F3N3O2 — CID 171337159

IUPAC(1S,2S,3S,4R)-N-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCCCNC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C20H22F3N3O2/c1-2-9-24-18(27)15-12-3-4-13(10-12)16(15)19-25-17(26-28-19)11-5-7-14(8-6-11)20(21,22)23/h5-8,12-13,15-16H,2-4,9-10H2,1H3,(H,24,27)/t12-,13+,15-,16-/m0/s1
InChIKeyJYVZDJLXPADJKN-XRGAULLZSA-N
MW393.41 g/mol
LogP4.41
Rot. Bonds5

About (1S,2S,3S,4R)-N-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,3S,4R)-N-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 171337159) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is (1S,2S,3S,4R)-N-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3S,4R)-N-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID171337159
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name(1S,2S,3S,4R)-N-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCCCNC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(-c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C20H22F3N3O2/c1-2-9-24-18(27)15-12-3-4-13(10-12)16(15)19-25-17(26-28-19)11-5-7-14(8-6-11)20(21,22)23/h5-8,12-13,15-16H,2-4,9-10H2,1H3,(H,24,27)/t12-,13+,15-,16-/m0/s1
InChIKeyJYVZDJLXPADJKN-XRGAULLZSA-N
XLogP4.41
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,3S,4R)-N-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(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
(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-ethyl-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 171337173
(1S,2S,3S,4R)-N-(2,2-dimethylpropyl)-3-[3-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171337079
(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)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(pyridin-3-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 171336884
(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-[(4-chlorophenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171337007
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-N-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (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) is (1S,2S,3S,4R)-N-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,3S,4R)-N-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,3S,4R)-N-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide is CCCNC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1nc(-c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of (1S,2S,3S,4R)-N-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is JYVZDJLXPADJKN-XRGAULLZSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-2-9-24-18(27)15-12-3-4-13(10-12)16(15)19-25-17(26-28-19)11-5-7-14(8-6-11)20(21,22)23/h5-8,12-13,15-16H,2-4,9-10H2,1H3,(H,24,27)/t12-,13+,15-,16-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-N-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,3S,4R)-N-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 393.41 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-N-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 171337159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).