(3aS,6aR)-5-[(4-fluorophenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

C22H27F7N2O6 — CID 155825487

IUPAC(3aS,6aR)-5-[(4-fluorophenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc(CN2C[C@@H]3COC[C@]3(CN3CCOCC3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O2.2C2HF3O2/c19-17-3-1-15(2-4-17)9-21-10-16-11-23-14-18(16,13-21)12-20-5-7-22-8-6-20;2*3-2(4,5)1(6)7/h1-4,16H,5-14H2;2*(H,6,7)/t16-,18+;;/m1../s1
InChIKeyGKXMSTZWEVSXAT-UFUZANHXSA-N
MW548.45 g/mol
LogP2.87
Rot. Bonds4

About (3aS,6aR)-5-[(4-fluorophenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3aS,6aR)-5-[(4-fluorophenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825487) has the molecular formula C22H27F7N2O6 and a molecular weight of 548.45 g/mol. Its IUPAC name is (3aS,6aR)-5-[(4-fluorophenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,6aR)-5-[(4-fluorophenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825487
Molecular FormulaC22H27F7N2O6
Molecular Weight548.45 g/mol
Exact Mass548.18
IUPAC Name(3aS,6aR)-5-[(4-fluorophenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc(CN2C[C@@H]3COC[C@]3(CN3CCOCC3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O2.2C2HF3O2/c19-17-3-1-15(2-4-17)9-21-10-16-11-23-14-18(16,13-21)12-20-5-7-22-8-6-20;2*3-2(4,5)1(6)7/h1-4,16H,5-14H2;2*(H,6,7)/t16-,18+;;/m1../s1
InChIKeyGKXMSTZWEVSXAT-UFUZANHXSA-N
XLogP2.87
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.45
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-5-[(4-fluorophenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-Fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118745929
10-[(3-Fluorophenyl)methyl]-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746843
10-Benzyl-2-(oxan-4-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746957
(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022750
(3aR,6aS)-5-[(3-fluorophenyl)methyl]-2-(oxan-4-yl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022751
(3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 127023321
2-[[(3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127023653
[(3R*,4S*)-1-(2,4-difluorobenzyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
CID 70768410
(3aS,6aS)-2-(2-methoxyethyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72852566
(3aS,6aS)-5-[(2,4-difluorophenyl)methyl]-2-(2-hydroxyethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72871198
(3aS*,6aS*)-2-(3,4-difluorobenzyl)-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72873964
(3aS*,6aS*)-2-(3-fluorobenzyl)-5-(2-methoxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72921248

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(4-fluorophenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,6aR)-5-[(4-fluorophenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155825487) is (3aS,6aR)-5-[(4-fluorophenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aS,6aR)-5-[(4-fluorophenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,6aR)-5-[(4-fluorophenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is Fc1ccc(CN2C[C@@H]3COC[C@]3(CN3CCOCC3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-5-[(4-fluorophenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GKXMSTZWEVSXAT-UFUZANHXSA-N. The full InChI is InChI=1S/C18H25FN2O2.2C2HF3O2/c19-17-3-1-15(2-4-17)9-21-10-16-11-23-14-18(16,13-21)12-20-5-7-22-8-6-20;2*3-2(4,5)1(6)7/h1-4,16H,5-14H2;2*(H,6,7)/t16-,18+;;/m1../s1.
What are the key properties of (3aS,6aR)-5-[(4-fluorophenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3aS,6aR)-5-[(4-fluorophenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 548.45 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(4-fluorophenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).