(1R,5R,6S)-3-[3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine;2,2,2-trifluoroacetic acid

C21H26F3N3O4 — CID 166432869

IUPAC(1R,5R,6S)-3-[3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1C(C)(C)c1noc(C2C[C@@H]3C[C@H](N)[C@@H]3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2.C2HF3O2/c1-19(2,14-6-4-5-7-16(14)23-3)18-21-17(24-22-18)12-8-11-10-15(20)13(11)9-12;3-2(4,5)1(6)7/h4-7,11-13,15H,8-10,20H2,1-3H3;(H,6,7)/t11-,12?,13-,15+;/m1./s1
InChIKeyKMWVIHQWHYGEFW-MWEPHIJKSA-N
MW441.45 g/mol
LogP3.88
Rot. Bonds4

About (1R,5R,6S)-3-[3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine;2,2,2-trifluoroacetic acid

(1R,5R,6S)-3-[3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 166432869) has the molecular formula C21H26F3N3O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is (1R,5R,6S)-3-[3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,5R,6S)-3-[3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine;2,2,2-trifluoroacetic acid
PubChem CID166432869
Molecular FormulaC21H26F3N3O4
Molecular Weight441.45 g/mol
Exact Mass441.19
IUPAC Name(1R,5R,6S)-3-[3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1C(C)(C)c1noc(C2C[C@@H]3C[C@H](N)[C@@H]3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2.C2HF3O2/c1-19(2,14-6-4-5-7-16(14)23-3)18-21-17(24-22-18)12-8-11-10-15(20)13(11)9-12;3-2(4,5)1(6)7/h4-7,11-13,15H,8-10,20H2,1-3H3;(H,6,7)/t11-,12?,13-,15+;/m1./s1
InChIKeyKMWVIHQWHYGEFW-MWEPHIJKSA-N
XLogP3.88
TPSA111.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,5R,6S)-3-[3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S)-3-[3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,5R,6S)-3-[3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine;2,2,2-trifluoroacetic acid (CID 166432869) is (1R,5R,6S)-3-[3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,5R,6S)-3-[3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,5R,6S)-3-[3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine;2,2,2-trifluoroacetic acid is COc1ccccc1C(C)(C)c1noc(C2C[C@@H]3C[C@H](N)[C@@H]3C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,5R,6S)-3-[3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KMWVIHQWHYGEFW-MWEPHIJKSA-N. The full InChI is InChI=1S/C19H25N3O2.C2HF3O2/c1-19(2,14-6-4-5-7-16(14)23-3)18-21-17(24-22-18)12-8-11-10-15(20)13(11)9-12;3-2(4,5)1(6)7/h4-7,11-13,15H,8-10,20H2,1-3H3;(H,6,7)/t11-,12?,13-,15+;/m1./s1.
What are the key properties of (1R,5R,6S)-3-[3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine;2,2,2-trifluoroacetic acid?
(1R,5R,6S)-3-[3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 441.45 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S)-3-[3-[2-(2-methoxyphenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]bicyclo[3.2.0]heptan-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166432869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).