(2,2,2-trifluoroacetyl) 6-[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate

C22H22F3N3O4 — CID 89422983

IUPAC(2,2,2-trifluoroacetyl) 6-[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCCc1cc(C(=O)OC(=O)C(F)(F)F)c(=O)[nH]c1-c1ccc(N2C[C@H]3CCN[C@H]3C2)cc1
InChIInChI=1S/C22H22F3N3O4/c1-2-12-9-16(20(30)32-21(31)22(23,24)25)19(29)27-18(12)13-3-5-15(6-4-13)28-10-14-7-8-26-17(14)11-28/h3-6,9,14,17,26H,2,7-8,10-11H2,1H3,(H,27,29)/t14-,17+/m1/s1
InChIKeyNTAJKPGHGYFUOF-PBHICJAKSA-N
MW449.43 g/mol
LogP2.65
Rot. Bonds4

About (2,2,2-trifluoroacetyl) 6-[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate

(2,2,2-trifluoroacetyl) 6-[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 89422983) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 6-[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 6-[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate
PubChem CID89422983
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC Name(2,2,2-trifluoroacetyl) 6-[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate
SMILESCCc1cc(C(=O)OC(=O)C(F)(F)F)c(=O)[nH]c1-c1ccc(N2C[C@H]3CCN[C@H]3C2)cc1
InChIInChI=1S/C22H22F3N3O4/c1-2-12-9-16(20(30)32-21(31)22(23,24)25)19(29)27-18(12)13-3-5-15(6-4-13)28-10-14-7-8-26-17(14)11-28/h3-6,9,14,17,26H,2,7-8,10-11H2,1H3,(H,27,29)/t14-,17+/m1/s1
InChIKeyNTAJKPGHGYFUOF-PBHICJAKSA-N
XLogP2.65
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) 6-[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 6-[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 6-[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate (CID 89422983) is (2,2,2-trifluoroacetyl) 6-[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 6-[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 6-[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate is CCc1cc(C(=O)OC(=O)C(F)(F)F)c(=O)[nH]c1-c1ccc(N2C[C@H]3CCN[C@H]3C2)cc1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 6-[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is NTAJKPGHGYFUOF-PBHICJAKSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-2-12-9-16(20(30)32-21(31)22(23,24)25)19(29)27-18(12)13-3-5-15(6-4-13)28-10-14-7-8-26-17(14)11-28/h3-6,9,14,17,26H,2,7-8,10-11H2,1H3,(H,27,29)/t14-,17+/m1/s1.
What are the key properties of (2,2,2-trifluoroacetyl) 6-[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate?
(2,2,2-trifluoroacetyl) 6-[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 449.43 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 6-[4-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]phenyl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 89422983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).