(3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)

C27H36F9N3O7 — CID 127022005

IUPAC(3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)cc(CN2C[C@H]3COC[C@H](N4CCN(C)CC4)[C@H]3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33N3O.3C2HF3O2/c1-16-8-17(2)10-18(9-16)11-23-12-19-14-25-15-21(20(19)13-23)24-6-4-22(3)5-7-24;3*3-2(4,5)1(6)7/h8-10,19-21H,4-7,11-15H2,1-3H3;3*(H,6,7)/t19-,20-,21-;;;/m0.../s1
InChIKeyIBIBNIVWOHKXSQ-ZMLSUJMOSA-N
MW685.58 g/mol
LogP3.90
Rot. Bonds3

About (3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)

(3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127022005) has the molecular formula C27H36F9N3O7 and a molecular weight of 685.58 g/mol. Its IUPAC name is (3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
PubChem CID127022005
Molecular FormulaC27H36F9N3O7
Molecular Weight685.58 g/mol
Exact Mass685.24
IUPAC Name(3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)cc(CN2C[C@H]3COC[C@H](N4CCN(C)CC4)[C@H]3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H33N3O.3C2HF3O2/c1-16-8-17(2)10-18(9-16)11-23-12-19-14-25-15-21(20(19)13-23)24-6-4-22(3)5-7-24;3*3-2(4,5)1(6)7/h8-10,19-21H,4-7,11-15H2,1-3H3;3*(H,6,7)/t19-,20-,21-;;;/m0.../s1
InChIKeyIBIBNIVWOHKXSQ-ZMLSUJMOSA-N
XLogP3.90
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.58
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid) (CID 127022005) is (3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid) is Cc1cc(C)cc(CN2C[C@H]3COC[C@H](N4CCN(C)CC4)[C@H]3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is IBIBNIVWOHKXSQ-ZMLSUJMOSA-N. The full InChI is InChI=1S/C21H33N3O.3C2HF3O2/c1-16-8-17(2)10-18(9-16)11-23-12-19-14-25-15-21(20(19)13-23)24-6-4-22(3)5-7-24;3*3-2(4,5)1(6)7/h8-10,19-21H,4-7,11-15H2,1-3H3;3*(H,6,7)/t19-,20-,21-;;;/m0.../s1.
What are the key properties of (3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)?
(3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 685.58 g/mol, XLogP of 3.90, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).