(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)

C26H33F10N3O7 — CID 127021684

IUPAC(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)
SMILESCN1CCN(C[C@@H]2OC[C@H]3CN(Cc4cccc(F)c4)CC[C@H]32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30FN3O.3C2HF3O2/c1-22-7-9-23(10-8-22)14-20-19-5-6-24(13-17(19)15-25-20)12-16-3-2-4-18(21)11-16;3*3-2(4,5)1(6)7/h2-4,11,17,19-20H,5-10,12-15H2,1H3;3*(H,6,7)/t17-,19-,20+;;;/m1.../s1
InChIKeyWFCATWUPRGDMCM-GZNUZXJOSA-N
MW689.54 g/mol
LogP3.81
Rot. Bonds4

About (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)

(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) (PubChem CID 127021684) has the molecular formula C26H33F10N3O7 and a molecular weight of 689.54 g/mol. Its IUPAC name is (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).

Molecular Properties

Compound Name(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)
PubChem CID127021684
Molecular FormulaC26H33F10N3O7
Molecular Weight689.54 g/mol
Exact Mass689.22
IUPAC Name(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)
SMILESCN1CCN(C[C@@H]2OC[C@H]3CN(Cc4cccc(F)c4)CC[C@H]32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30FN3O.3C2HF3O2/c1-22-7-9-23(10-8-22)14-20-19-5-6-24(13-17(19)15-25-20)12-16-3-2-4-18(21)11-16;3*3-2(4,5)1(6)7/h2-4,11,17,19-20H,5-10,12-15H2,1H3;3*(H,6,7)/t17-,19-,20+;;;/m1.../s1
InChIKeyWFCATWUPRGDMCM-GZNUZXJOSA-N
XLogP3.81
TPSA130.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.54
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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) 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
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
(3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127021739
(3aS,7aR)-5-[(2-fluorophenyl)methyl]-3a-(methoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;2,2,2-trifluoroacetic acid
CID 127021921
3-[[(1R,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 127022586
N-[[(3S,3aR,7aR)-5-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022605
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
(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
CID 127022695

Frequently Asked Questions

What is the IUPAC name of (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)?
The IUPAC name of (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) is (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).
What is the SMILES notation for (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)?
The canonical SMILES for (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) is CN1CCN(C[C@@H]2OC[C@H]3CN(Cc4cccc(F)c4)CC[C@H]32)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-[(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)?
The InChIKey is WFCATWUPRGDMCM-GZNUZXJOSA-N. The full InChI is InChI=1S/C20H30FN3O.3C2HF3O2/c1-22-7-9-23(10-8-22)14-20-19-5-6-24(13-17(19)15-25-20)12-16-3-2-4-18(21)11-16;3*3-2(4,5)1(6)7/h2-4,11,17,19-20H,5-10,12-15H2,1H3;3*(H,6,7)/t17-,19-,20+;;;/m1.../s1.
What are the key properties of (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)?
(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) has a molecular weight of 689.54 g/mol, XLogP of 3.81, 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-[(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) is sourced from PubChem (CID 127021684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).