(2-thiophen-2-ylphenyl)-[2-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C23H20F3N3OS — CID 67116578

IUPAC(2-thiophen-2-ylphenyl)-[2-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESO=C(c1ccccc1-c1cccs1)N1CC2CN(c3ncccc3C(F)(F)F)CC2C1
InChIInChI=1S/C23H20F3N3OS/c24-23(25,26)19-7-3-9-27-21(19)28-11-15-13-29(14-16(15)12-28)22(30)18-6-2-1-5-17(18)20-8-4-10-31-20/h1-10,15-16H,11-14H2
InChIKeyGISNALOFEYOYPY-UHFFFAOYSA-N
MW443.49 g/mol
LogP5.04
Rot. Bonds3

About (2-thiophen-2-ylphenyl)-[2-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

(2-thiophen-2-ylphenyl)-[2-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 67116578) has the molecular formula C23H20F3N3OS and a molecular weight of 443.49 g/mol. Its IUPAC name is (2-thiophen-2-ylphenyl)-[2-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name(2-thiophen-2-ylphenyl)-[2-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID67116578
Molecular FormulaC23H20F3N3OS
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC Name(2-thiophen-2-ylphenyl)-[2-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESO=C(c1ccccc1-c1cccs1)N1CC2CN(c3ncccc3C(F)(F)F)CC2C1
InChIInChI=1S/C23H20F3N3OS/c24-23(25,26)19-7-3-9-27-21(19)28-11-15-13-29(14-16(15)12-28)22(30)18-6-2-1-5-17(18)20-8-4-10-31-20/h1-10,15-16H,11-14H2
InChIKeyGISNALOFEYOYPY-UHFFFAOYSA-N
XLogP5.04
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-thiophen-2-ylphenyl)-[2-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of (2-thiophen-2-ylphenyl)-[2-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 67116578) is (2-thiophen-2-ylphenyl)-[2-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for (2-thiophen-2-ylphenyl)-[2-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for (2-thiophen-2-ylphenyl)-[2-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is O=C(c1ccccc1-c1cccs1)N1CC2CN(c3ncccc3C(F)(F)F)CC2C1.
What is the InChIKey of (2-thiophen-2-ylphenyl)-[2-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is GISNALOFEYOYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3OS/c24-23(25,26)19-7-3-9-27-21(19)28-11-15-13-29(14-16(15)12-28)22(30)18-6-2-1-5-17(18)20-8-4-10-31-20/h1-10,15-16H,11-14H2.
What are the key properties of (2-thiophen-2-ylphenyl)-[2-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
(2-thiophen-2-ylphenyl)-[2-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 443.49 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-2-ylphenyl)-[2-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 67116578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).