(3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)

C23H28F7N3O6 — CID 155836585

IUPAC(3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1C[C@@H]2[C@H](CCN2Cc2cccc(F)c2)N1CCN1CCOCC1
InChIInChI=1S/C19H26FN3O2.2C2HF3O2/c20-16-3-1-2-15(12-16)14-22-5-4-17-18(22)13-19(24)23(17)7-6-21-8-10-25-11-9-21;2*3-2(4,5)1(6)7/h1-3,12,17-18H,4-11,13-14H2;2*(H,6,7)/t17-,18+;;/m0../s1
InChIKeyHBAOJZKKDILKGU-OAMYOWMRSA-N
MW575.48 g/mol
LogP2.60
Rot. Bonds5

About (3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)

(3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155836585) has the molecular formula C23H28F7N3O6 and a molecular weight of 575.48 g/mol. Its IUPAC name is (3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID155836585
Molecular FormulaC23H28F7N3O6
Molecular Weight575.48 g/mol
Exact Mass575.19
IUPAC Name(3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1C[C@@H]2[C@H](CCN2Cc2cccc(F)c2)N1CCN1CCOCC1
InChIInChI=1S/C19H26FN3O2.2C2HF3O2/c20-16-3-1-2-15(12-16)14-22-5-4-17-18(22)13-19(24)23(17)7-6-21-8-10-25-11-9-21;2*3-2(4,5)1(6)7/h1-3,12,17-18H,4-11,13-14H2;2*(H,6,7)/t17-,18+;;/m0../s1
InChIKeyHBAOJZKKDILKGU-OAMYOWMRSA-N
XLogP2.60
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(3aS*,6aR*)-5-(2-fluorobenzyl)-3-(3-morpholin-4-ylpropyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 56743227
(3aS*,6aR*)-5-(3-fluorobenzyl)-3-(3-morpholin-4-ylpropyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 56752412
(3aS*,6aR*)-5-(4-fluorobenzoyl)-3-(3-morpholin-4-ylpropyl)hexahydro-2H-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 56757065
(3aR,6aS)-1-benzyl-4-(2-methoxyethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458659
(3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458731
2-[8-[(4-fluorophenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 118744018
9-[(2-Fluorophenyl)methyl]-1-(2-methoxyethyl)-1,9-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118745552
8-[(4-Fluorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118745583
2-[(3aR,6aS)-5-[(3-fluorophenyl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127021303
(3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 127021436
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluoro-4-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 127022636
[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 127022638

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid) (CID 155836585) is (3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1C[C@@H]2[C@H](CCN2Cc2cccc(F)c2)N1CCN1CCOCC1.
What is the InChIKey of (3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HBAOJZKKDILKGU-OAMYOWMRSA-N. The full InChI is InChI=1S/C19H26FN3O2.2C2HF3O2/c20-16-3-1-2-15(12-16)14-22-5-4-17-18(22)13-19(24)23(17)7-6-21-8-10-25-11-9-21;2*3-2(4,5)1(6)7/h1-3,12,17-18H,4-11,13-14H2;2*(H,6,7)/t17-,18+;;/m0../s1.
What are the key properties of (3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid)?
(3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.48 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-[(3-fluorophenyl)methyl]-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).