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

C19H18F4N2O3S — CID 155829814

IUPAC(3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1C[C@@H]2[C@H](CCN2Cc2ccc(F)cc2)N1c1ccsc1
InChIInChI=1S/C17H17FN2OS.C2HF3O2/c18-13-3-1-12(2-4-13)10-19-7-5-15-16(19)9-17(21)20(15)14-6-8-22-11-14;3-2(4,5)1(6)7/h1-4,6,8,11,15-16H,5,7,9-10H2;(H,6,7)/t15-,16+;/m0./s1
InChIKeySKCNWTVPUBPJFZ-IDVLALEDSA-N
MW430.42 g/mol
LogP3.90
Rot. Bonds3

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

(3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155829814) has the molecular formula C19H18F4N2O3S and a molecular weight of 430.42 g/mol. Its IUPAC name is (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
PubChem CID155829814
Molecular FormulaC19H18F4N2O3S
Molecular Weight430.42 g/mol
Exact Mass430.10
IUPAC Name(3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1C[C@@H]2[C@H](CCN2Cc2ccc(F)cc2)N1c1ccsc1
InChIInChI=1S/C17H17FN2OS.C2HF3O2/c18-13-3-1-12(2-4-13)10-19-7-5-15-16(19)9-17(21)20(15)14-6-8-22-11-14;3-2(4,5)1(6)7/h1-4,6,8,11,15-16H,5,7,9-10H2;(H,6,7)/t15-,16+;/m0./s1
InChIKeySKCNWTVPUBPJFZ-IDVLALEDSA-N
XLogP3.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97376783
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022118
(3aR,6aS)-5-thiophen-3-yl-2-(thiophen-2-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022285
1-(3,5-Difluorophenyl)-4-(2-thiophen-3-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 56005974
(3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97378473
(3aS,6aR)-1-(3-fluorobenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386390
(3aS,6aR)-1-(4-fluorobenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97950743
(3aS,6aR)-1-[2-(4-fluorophenyl)acetyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97950748
(3aS,6aR)-1-[2-(3-fluorophenyl)acetyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 98777155
(3aR,6aS)-1-(2-fluorobenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 98777157
(3aR,6aS)-1-(4-fluorobenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124801067
(3aR,6aS)-1-(3-fluorobenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124801716

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid (CID 155829814) is (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1C[C@@H]2[C@H](CCN2Cc2ccc(F)cc2)N1c1ccsc1.
What is the InChIKey of (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is SKCNWTVPUBPJFZ-IDVLALEDSA-N. The full InChI is InChI=1S/C17H17FN2OS.C2HF3O2/c18-13-3-1-12(2-4-13)10-19-7-5-15-16(19)9-17(21)20(15)14-6-8-22-11-14;3-2(4,5)1(6)7/h1-4,6,8,11,15-16H,5,7,9-10H2;(H,6,7)/t15-,16+;/m0./s1.
What are the key properties of (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid?
(3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 430.42 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-[(4-fluorophenyl)methyl]-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).