[(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C22H29F6N3O6S — CID 127021829

IUPAC[(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C(=O)[C@H]2CC[C@@H]3[C@@H](CCN3Cc3ccsc3)O2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.2C2HF3O2/c1-19-7-9-20(10-8-19)18(22)17-3-2-15-16(23-17)4-6-21(15)12-14-5-11-24-13-14;2*3-2(4,5)1(6)7/h5,11,13,15-17H,2-4,6-10,12H2,1H3;2*(H,6,7)/t15-,16-,17-;;/m1../s1
InChIKeyAKNZNZSULHYYCT-HYVHFNLTSA-N
MW577.54 g/mol
LogP2.91
Rot. Bonds3

About [(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)

[(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127021829) has the molecular formula C22H29F6N3O6S and a molecular weight of 577.54 g/mol. Its IUPAC name is [(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name[(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID127021829
Molecular FormulaC22H29F6N3O6S
Molecular Weight577.54 g/mol
Exact Mass577.17
IUPAC Name[(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(C(=O)[C@H]2CC[C@@H]3[C@@H](CCN3Cc3ccsc3)O2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O2S.2C2HF3O2/c1-19-7-9-20(10-8-19)18(22)17-3-2-15-16(23-17)4-6-21(15)12-14-5-11-24-13-14;2*3-2(4,5)1(6)7/h5,11,13,15-17H,2-4,6-10,12H2,1H3;2*(H,6,7)/t15-,16-,17-;;/m1../s1
InChIKeyAKNZNZSULHYYCT-HYVHFNLTSA-N
XLogP2.91
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.54
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of [(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 127021829) is [(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for [(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for [(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) is CN1CCN(C(=O)[C@H]2CC[C@@H]3[C@@H](CCN3Cc3ccsc3)O2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is AKNZNZSULHYYCT-HYVHFNLTSA-N. The full InChI is InChI=1S/C18H27N3O2S.2C2HF3O2/c1-19-7-9-20(10-8-19)18(22)17-3-2-15-16(23-17)4-6-21(15)12-14-5-11-24-13-14;2*3-2(4,5)1(6)7/h5,11,13,15-17H,2-4,6-10,12H2,1H3;2*(H,6,7)/t15-,16-,17-;;/m1../s1.
What are the key properties of [(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)?
[(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.54 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,7aR)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127021829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).