(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

C22H29F4NO5 — CID 127021739

IUPAC(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
SMILESFc1ccccc1CN1C[C@H](OCC2CCOCC2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28FNO3.C2HF3O2/c21-17-5-2-1-4-16(17)12-22-13-19(20-18(22)6-3-9-24-20)25-14-15-7-10-23-11-8-15;3-2(4,5)1(6)7/h1-2,4-5,15,18-20H,3,6-14H2;(H,6,7)/t18-,19+,20+;/m1./s1
InChIKeyUVWGTRRXJZSTMS-SFZWVAMRSA-N
MW463.47 g/mol
LogP3.63
Rot. Bonds5

About (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

(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 (PubChem CID 127021739) has the molecular formula C22H29F4NO5 and a molecular weight of 463.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID127021739
Molecular FormulaC22H29F4NO5
Molecular Weight463.47 g/mol
Exact Mass463.20
IUPAC Name(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
SMILESFc1ccccc1CN1C[C@H](OCC2CCOCC2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28FNO3.C2HF3O2/c21-17-5-2-1-4-16(17)12-22-13-19(20-18(22)6-3-9-24-20)25-14-15-7-10-23-11-8-15;3-2(4,5)1(6)7/h1-2,4-5,15,18-20H,3,6-14H2;(H,6,7)/t18-,19+,20+;/m1./s1
InChIKeyUVWGTRRXJZSTMS-SFZWVAMRSA-N
XLogP3.63
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 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

(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97379164
(3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461483
(3S,3aS,7aR)-1-[(2-fluorophenyl)methyl]-3-(oxan-4-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461561
8-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)-N-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746816
8-[(4-Fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 118747190
(4aS,7R,7aR)-4-[(3,4-difluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127021398
(4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127021399
(4aS,7R,7aR)-4-[(4-fluorophenyl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 127021514
(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
2-[[(3S,3aS,7aR)-1-[(3-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127021737
2-[[(3S,3aS,7aR)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127021738
2-[[(3S,3aS,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127021917

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Fc1ccccc1CN1C[C@H](OCC2CCOCC2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is UVWGTRRXJZSTMS-SFZWVAMRSA-N. The full InChI is InChI=1S/C20H28FNO3.C2HF3O2/c21-17-5-2-1-4-16(17)12-22-13-19(20-18(22)6-3-9-24-20)25-14-15-7-10-23-11-8-15;3-2(4,5)1(6)7/h1-2,4-5,15,18-20H,3,6-14H2;(H,6,7)/t18-,19+,20+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 463.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 127021739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).