(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

C21H22F3N3O3 — CID 171337155

IUPAC(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
SMILESCOC1CN(C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2c2nc(-c3ccc(C(F)(F)F)cc3)no2)C1
InChIInChI=1S/C21H22F3N3O3/c1-29-15-9-27(10-15)20(28)17-13-3-2-12(8-13)16(17)19-25-18(26-30-19)11-4-6-14(7-5-11)21(22,23)24/h4-7,12-13,15-17H,2-3,8-10H2,1H3/t12-,13+,16+,17+/m1/s1
InChIKeySYKROBJVWQVXMH-OQUILHJVSA-N
MW421.42 g/mol
LogP3.74
Rot. Bonds4

About (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

(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 (PubChem CID 171337155) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171337155
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name(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
SMILESCOC1CN(C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2c2nc(-c3ccc(C(F)(F)F)cc3)no2)C1
InChIInChI=1S/C21H22F3N3O3/c1-29-15-9-27(10-15)20(28)17-13-3-2-12(8-13)16(17)19-25-18(26-30-19)11-4-6-14(7-5-11)21(22,23)24/h4-7,12-13,15-17H,2-3,8-10H2,1H3/t12-,13+,16+,17+/m1/s1
InChIKeySYKROBJVWQVXMH-OQUILHJVSA-N
XLogP3.74
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (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 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

(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-propyl-3-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171337159
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)-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
(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
5-cyclobutyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2781838
[(3R)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93100919
4,4,4-trifluoro-1-[4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 56946259
3-pyridin-4-yl-5-[(2S,3S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole
CID 128883018
(4R)-1-(3,4-dimethoxyphenyl)-4-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 41015015
[4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 53064640
4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 4183406

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1CN(C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2c2nc(-c3ccc(C(F)(F)F)cc3)no2)C1.
What is the InChIKey of (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?
The InChIKey is SYKROBJVWQVXMH-OQUILHJVSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-29-15-9-27(10-15)20(28)17-13-3-2-12(8-13)16(17)19-25-18(26-30-19)11-4-6-14(7-5-11)21(22,23)24/h4-7,12-13,15-17H,2-3,8-10H2,1H3/t12-,13+,16+,17+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 421.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171337155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).