(1R,3S,3aR,6aS)-5-phenyl-3-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione

C24H18F3N3O2 — CID 13181503

IUPAC(1R,3S,3aR,6aS)-5-phenyl-3-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H](c1ccc(C(F)(F)F)cc1)N[C@@H]2c1ccccn1
InChIInChI=1S/C24H18F3N3O2/c25-24(26,27)15-11-9-14(10-12-15)20-18-19(21(29-20)17-8-4-5-13-28-17)23(32)30(22(18)31)16-6-2-1-3-7-16/h1-13,18-21,29H/t18-,19+,20-,21+/m0/s1
InChIKeyRXIWJMSPVAUHOH-JSXRDJHFSA-N
MW437.42 g/mol
LogP4.29
Rot. Bonds3

About (1R,3S,3aR,6aS)-5-phenyl-3-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione

(1R,3S,3aR,6aS)-5-phenyl-3-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 13181503) has the molecular formula C24H18F3N3O2 and a molecular weight of 437.42 g/mol. Its IUPAC name is (1R,3S,3aR,6aS)-5-phenyl-3-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(1R,3S,3aR,6aS)-5-phenyl-3-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID13181503
Molecular FormulaC24H18F3N3O2
Molecular Weight437.42 g/mol
Exact Mass437.14
IUPAC Name(1R,3S,3aR,6aS)-5-phenyl-3-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H](c1ccc(C(F)(F)F)cc1)N[C@@H]2c1ccccn1
InChIInChI=1S/C24H18F3N3O2/c25-24(26,27)15-11-9-14(10-12-15)20-18-19(21(29-20)17-8-4-5-13-28-17)23(32)30(22(18)31)16-6-2-1-3-7-16/h1-13,18-21,29H/t18-,19+,20-,21+/m0/s1
InChIKeyRXIWJMSPVAUHOH-JSXRDJHFSA-N
XLogP4.29
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,6aS)-5-phenyl-3-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (1R,3S,3aR,6aS)-5-phenyl-3-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione (CID 13181503) is (1R,3S,3aR,6aS)-5-phenyl-3-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (1R,3S,3aR,6aS)-5-phenyl-3-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (1R,3S,3aR,6aS)-5-phenyl-3-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@H](c1ccc(C(F)(F)F)cc1)N[C@@H]2c1ccccn1.
What is the InChIKey of (1R,3S,3aR,6aS)-5-phenyl-3-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is RXIWJMSPVAUHOH-JSXRDJHFSA-N. The full InChI is InChI=1S/C24H18F3N3O2/c25-24(26,27)15-11-9-14(10-12-15)20-18-19(21(29-20)17-8-4-5-13-28-17)23(32)30(22(18)31)16-6-2-1-3-7-16/h1-13,18-21,29H/t18-,19+,20-,21+/m0/s1.
What are the key properties of (1R,3S,3aR,6aS)-5-phenyl-3-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione?
(1R,3S,3aR,6aS)-5-phenyl-3-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 437.42 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR,6aS)-5-phenyl-3-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 13181503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).