(3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

C22H27F7N2O5 — CID 155823554

IUPAC(3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(CN2C[C@@H]3CN(C4CCOCC4)C[C@@H]3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O.2C2HF3O2/c19-17-3-1-2-14(8-17)9-20-10-15-12-21(13-16(15)11-20)18-4-6-22-7-5-18;2*3-2(4,5)1(6)7/h1-3,8,15-16,18H,4-7,9-13H2;2*(H,6,7)/t15-,16+;;
InChIKeyGRQNVLPFDGPCCX-TYIJTUDGSA-N
MW532.45 g/mol
LogP3.63
Rot. Bonds3

About (3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155823554) has the molecular formula C22H27F7N2O5 and a molecular weight of 532.45 g/mol. Its IUPAC name is (3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155823554
Molecular FormulaC22H27F7N2O5
Molecular Weight532.45 g/mol
Exact Mass532.18
IUPAC Name(3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(CN2C[C@@H]3CN(C4CCOCC4)C[C@@H]3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN2O.2C2HF3O2/c19-17-3-1-2-14(8-17)9-20-10-15-12-21(13-16(15)11-20)18-4-6-22-7-5-18;2*3-2(4,5)1(6)7/h1-3,8,15-16,18H,4-7,9-13H2;2*(H,6,7)/t15-,16+;;
InChIKeyGRQNVLPFDGPCCX-TYIJTUDGSA-N
XLogP3.63
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-[(3-fluorophenyl)methyl]-2-(oxolan-3-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155827535
5-cyclopropylsulfonyl-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131643359
[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 171673246
7-[(3-fluorophenyl)methyl]-9-(2-methoxyethyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155824172
(3S,3aR,7aS)-1-[(3-fluorophenyl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155831158
[(3aR,7S,7aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155827216
2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155859653
(5aS,8aS)-7-[(3-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155825634
5-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131658032
N-cyclopropyl-5-[(3-fluorophenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 155834653
N-[[(1S,3aR,7aR)-5-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 155826925
(5aR,9aS)-8-(oxan-4-yl)-4-(pyridin-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 155841840

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155823554) is (3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is Fc1cccc(CN2C[C@@H]3CN(C4CCOCC4)C[C@@H]3C2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GRQNVLPFDGPCCX-TYIJTUDGSA-N. The full InChI is InChI=1S/C18H25FN2O.2C2HF3O2/c19-17-3-1-2-14(8-17)9-20-10-15-12-21(13-16(15)11-20)18-4-6-22-7-5-18;2*3-2(4,5)1(6)7/h1-3,8,15-16,18H,4-7,9-13H2;2*(H,6,7)/t15-,16+;;.
What are the key properties of (3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 532.45 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).