3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid

C22H27F3N2O5 — CID 127023466

IUPAC3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(CN2C[C@H](OCC3CCOCC3)[C@H]3COC[C@H]32)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O3.C2HF3O2/c21-9-16-2-1-3-17(8-16)10-22-11-20(18-13-24-14-19(18)22)25-12-15-4-6-23-7-5-15;3-2(4,5)1(6)7/h1-3,8,15,18-20H,4-7,10-14H2;(H,6,7)/t18-,19+,20-;/m0./s1
InChIKeyQIYWMQPSMHUFRC-NJBQKBHSSA-N
MW456.46 g/mol
LogP2.83
Rot. Bonds5

About 3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid

3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 127023466) has the molecular formula C22H27F3N2O5 and a molecular weight of 456.46 g/mol. Its IUPAC name is 3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID127023466
Molecular FormulaC22H27F3N2O5
Molecular Weight456.46 g/mol
Exact Mass456.19
IUPAC Name3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1cccc(CN2C[C@H](OCC3CCOCC3)[C@H]3COC[C@H]32)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N2O3.C2HF3O2/c21-9-16-2-1-3-17(8-16)10-22-11-20(18-13-24-14-19(18)22)25-12-15-4-6-23-7-5-15;3-2(4,5)1(6)7/h1-3,8,15,18-20H,4-7,10-14H2;(H,6,7)/t18-,19+,20-;/m0./s1
InChIKeyQIYWMQPSMHUFRC-NJBQKBHSSA-N
XLogP2.83
TPSA92.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile
CID 97459485
3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile
CID 97459510
2-[[(3R,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide
CID 97459545
3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile
CID 97459568
3-[[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 127021433
3-[[(3R,3aR,6aS)-3-[2-(dimethylamino)ethoxy]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 127022503
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
2-[[(3R,3aR,6aS)-1-[(3-cyanophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127022928
N-[[(2R,3aR,6aR)-5-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155825378
3-[[(3aR,7S,7aS)-7-pyrrolidin-1-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155826232
3-[[(3aS,7S,7aR)-7-(dimethylamino)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]methyl]benzonitrile;bis(2,2,2-trifluoroacetic acid)
CID 155831428

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid (CID 127023466) is 3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1cccc(CN2C[C@H](OCC3CCOCC3)[C@H]3COC[C@H]32)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is QIYWMQPSMHUFRC-NJBQKBHSSA-N. The full InChI is InChI=1S/C20H26N2O3.C2HF3O2/c21-9-16-2-1-3-17(8-16)10-22-11-20(18-13-24-14-19(18)22)25-12-15-4-6-23-7-5-15;3-2(4,5)1(6)7/h1-3,8,15,18-20H,4-7,10-14H2;(H,6,7)/t18-,19+,20-;/m0./s1.
What are the key properties of 3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid?
3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 456.46 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).