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

C22H29F4NO5 — CID 155825423

IUPAC(3aS,6aR)-5-[(2-fluorophenyl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESFc1ccccc1CN1C[C@@H]2COC[C@]2(COCC2CCOCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28FNO3.C2HF3O2/c21-19-4-2-1-3-17(19)9-22-10-18-12-25-15-20(18,13-22)14-24-11-16-5-7-23-8-6-16;3-2(4,5)1(6)7/h1-4,16,18H,5-15H2;(H,6,7)/t18-,20-;/m1./s1
InChIKeyFKNXOAGBSWJBGQ-OVAHNPOGSA-N
MW463.47 g/mol
LogP3.35
Rot. Bonds6

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

(3aS,6aR)-5-[(2-fluorophenyl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155825423) has the molecular formula C22H29F4NO5 and a molecular weight of 463.47 g/mol. Its IUPAC name is (3aS,6aR)-5-[(2-fluorophenyl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-5-[(2-fluorophenyl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155825423
Molecular FormulaC22H29F4NO5
Molecular Weight463.47 g/mol
Exact Mass463.20
IUPAC Name(3aS,6aR)-5-[(2-fluorophenyl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESFc1ccccc1CN1C[C@@H]2COC[C@]2(COCC2CCOCC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28FNO3.C2HF3O2/c21-19-4-2-1-3-17(19)9-22-10-18-12-25-15-20(18,13-22)14-24-11-16-5-7-23-8-6-16;3-2(4,5)1(6)7/h1-4,16,18H,5-15H2;(H,6,7)/t18-,20-;/m1./s1
InChIKeyFKNXOAGBSWJBGQ-OVAHNPOGSA-N
XLogP3.35
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-5-[(2-fluorophenyl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;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

(3aS,6aR)-5-[(2-fluorophenyl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 97421011
(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(thiophen-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155846304
(3aS,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155837555
1-[(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-phenylethanone
CID 97421005
(3aR,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023216
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
N-[[(3aR,6aR)-5-[(2-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclopropanecarboxamide
CID 97420641
(3aS,6aR)-3a-(ethoxymethyl)-5-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155830258
(3aR,6aS)-3a-(oxan-4-ylmethoxymethyl)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 124791689
(3aR,6aR)-5-[(3-fluorophenyl)methyl]-3a-(pyridin-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023215
(3aR,6aR)-3a-[(4-methylpyrimidin-2-yl)oxymethyl]-5-(oxan-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155830020
2-[[(3aR,6aR)-5-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 171696450

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(2-fluorophenyl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-5-[(2-fluorophenyl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155825423) is (3aS,6aR)-5-[(2-fluorophenyl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-5-[(2-fluorophenyl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-5-[(2-fluorophenyl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is Fc1ccccc1CN1C[C@@H]2COC[C@]2(COCC2CCOCC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-5-[(2-fluorophenyl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is FKNXOAGBSWJBGQ-OVAHNPOGSA-N. The full InChI is InChI=1S/C20H28FNO3.C2HF3O2/c21-19-4-2-1-3-17(19)9-22-10-18-12-25-15-20(18,13-22)14-24-11-16-5-7-23-8-6-16;3-2(4,5)1(6)7/h1-4,16,18H,5-15H2;(H,6,7)/t18-,20-;/m1./s1.
What are the key properties of (3aS,6aR)-5-[(2-fluorophenyl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,6aR)-5-[(2-fluorophenyl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 463.47 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(2-fluorophenyl)methyl]-3a-(oxan-4-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).