(1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)

C27H36F9N3O7 — CID 127023610

IUPAC(1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CC[C@@H]3[C@@H](CO[C@H]3CN3CCN(C)CC3)C2)cc1.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/c1-17-3-5-18(6-4-17)13-24-8-7-20-19(14-24)16-25-21(20)15-23-11-9-22(2)10-12-23;3*3-2(4,5)1(6)7/h3-6,19-21H,7-16H2,1-2H3;3*(H,6,7)/t19-,20-,21+;;;/m1.../s1
InChIKeyRWMJGLVIZZYCRT-DGMRFUGISA-N
MW685.58 g/mol
LogP3.98
Rot. Bonds4

About (1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)

(1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127023610) has the molecular formula C27H36F9N3O7 and a molecular weight of 685.58 g/mol. Its IUPAC name is (1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)
PubChem CID127023610
Molecular FormulaC27H36F9N3O7
Molecular Weight685.58 g/mol
Exact Mass685.24
IUPAC Name(1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CC[C@@H]3[C@@H](CO[C@H]3CN3CCN(C)CC3)C2)cc1.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/c1-17-3-5-18(6-4-17)13-24-8-7-20-19(14-24)16-25-21(20)15-23-11-9-22(2)10-12-23;3*3-2(4,5)1(6)7/h3-6,19-21H,7-16H2,1-2H3;3*(H,6,7)/t19-,20-,21+;;;/m1.../s1
InChIKeyRWMJGLVIZZYCRT-DGMRFUGISA-N
XLogP3.98
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.58
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

(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
(1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97459788
(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
CID 97459790
8-[(4-Ethylphenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 118745368
4-[(4-Methylphenyl)methyl]-9-(oxolan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746581
8-[(4-Fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 118747190
(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 127021684
3-[[(3S,3aR,7aR)-3-[[methyl(propan-2-yl)amino]methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 127022662
3-[[(3R,3aS,7aS)-3-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 127022664
(1S,3aS,7aS)-1-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 127023269
(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127023382
(1R,3aR,7aR)-1-[(4-methylpiperazin-1-yl)methyl]-5-(2-phenylethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)
CID 127023943

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid) (CID 127023610) is (1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CC[C@@H]3[C@@H](CO[C@H]3CN3CCN(C)CC3)C2)cc1.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 (1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is RWMJGLVIZZYCRT-DGMRFUGISA-N. The full InChI is InChI=1S/C21H33N3O.3C2HF3O2/c1-17-3-5-18(6-4-17)13-24-8-7-20-19(14-24)16-25-21(20)15-23-11-9-22(2)10-12-23;3*3-2(4,5)1(6)7/h3-6,19-21H,7-16H2,1-2H3;3*(H,6,7)/t19-,20-,21+;;;/m1.../s1.
What are the key properties of (1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid)?
(1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 685.58 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-5-[(4-methylphenyl)methyl]-1-[(4-methylpiperazin-1-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).