(3R,3aR,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C23H33F6N3O7 — CID 127023754

IUPAC(3R,3aR,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1C[C@H](OCC2CCN(C)CC2)[C@H]2COC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O3.2C2HF3O2/c1-13-16(14(2)25-20-13)8-22-9-19(17-11-23-12-18(17)22)24-10-15-4-6-21(3)7-5-15;2*3-2(4,5)1(6)7/h15,17-19H,4-12H2,1-3H3;2*(H,6,7)/t17-,18+,19-;;/m0../s1
InChIKeyCIPQGGNPBHPBIH-SNHXZJKFSA-N
MW577.52 g/mol
LogP3.12
Rot. Bonds5

About (3R,3aR,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3R,3aR,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023754) has the molecular formula C23H33F6N3O7 and a molecular weight of 577.52 g/mol. Its IUPAC name is (3R,3aR,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R,3aR,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023754
Molecular FormulaC23H33F6N3O7
Molecular Weight577.52 g/mol
Exact Mass577.22
IUPAC Name(3R,3aR,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1noc(C)c1CN1C[C@H](OCC2CCN(C)CC2)[C@H]2COC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H31N3O3.2C2HF3O2/c1-13-16(14(2)25-20-13)8-22-9-19(17-11-23-12-18(17)22)24-10-15-4-6-21(3)7-5-15;2*3-2(4,5)1(6)7/h15,17-19H,4-12H2,1-3H3;2*(H,6,7)/t17-,18+,19-;;/m0../s1
InChIKeyCIPQGGNPBHPBIH-SNHXZJKFSA-N
XLogP3.12
TPSA125.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.52
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,3aR,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R,3aR,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 127023754) is (3R,3aR,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R,3aR,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R,3aR,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is Cc1noc(C)c1CN1C[C@H](OCC2CCN(C)CC2)[C@H]2COC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aR,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CIPQGGNPBHPBIH-SNHXZJKFSA-N. The full InChI is InChI=1S/C19H31N3O3.2C2HF3O2/c1-13-16(14(2)25-20-13)8-22-9-19(17-11-23-12-18(17)22)24-10-15-4-6-21(3)7-5-15;2*3-2(4,5)1(6)7/h15,17-19H,4-12H2,1-3H3;2*(H,6,7)/t17-,18+,19-;;/m0../s1.
What are the key properties of (3R,3aR,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3R,3aR,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.52 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1-methylpiperidin-4-yl)methoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).