N-[3-[(3aS)-5-(2,2-dimethylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid

C28H40F3N3O4 — CID 11685279

IUPACN-[3-[(3aS)-5-(2,2-dimethylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)C(=O)N1CC2CN(CCC(NC(=O)C3CCCC3)c3ccccc3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H39N3O2.C2HF3O2/c1-26(2,3)25(31)29-17-21-15-28(16-22(21)18-29)14-13-23(19-9-5-4-6-10-19)27-24(30)20-11-7-8-12-20;3-2(4,5)1(6)7/h4-6,9-10,20-23H,7-8,11-18H2,1-3H3,(H,27,30);(H,6,7)/t21-,22?,23?;/m0./s1
InChIKeyGQUOILSDDOTBFI-CVPHZBIISA-N
MW539.64 g/mol
LogP4.49
Rot. Bonds6

About N-[3-[(3aS)-5-(2,2-dimethylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid

N-[3-[(3aS)-5-(2,2-dimethylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11685279) has the molecular formula C28H40F3N3O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is N-[3-[(3aS)-5-(2,2-dimethylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[(3aS)-5-(2,2-dimethylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
PubChem CID11685279
Molecular FormulaC28H40F3N3O4
Molecular Weight539.64 g/mol
Exact Mass539.30
IUPAC NameN-[3-[(3aS)-5-(2,2-dimethylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)C(=O)N1CC2CN(CCC(NC(=O)C3CCCC3)c3ccccc3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H39N3O2.C2HF3O2/c1-26(2,3)25(31)29-17-21-15-28(16-22(21)18-29)14-13-23(19-9-5-4-6-10-19)27-24(30)20-11-7-8-12-20;3-2(4,5)1(6)7/h4-6,9-10,20-23H,7-8,11-18H2,1-3H3,(H,27,30);(H,6,7)/t21-,22?,23?;/m0./s1
InChIKeyGQUOILSDDOTBFI-CVPHZBIISA-N
XLogP4.49
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.64
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3aS)-5-(2,2-dimethylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[(3aS)-5-(2,2-dimethylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid (CID 11685279) is N-[3-[(3aS)-5-(2,2-dimethylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[(3aS)-5-(2,2-dimethylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[(3aS)-5-(2,2-dimethylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)C(=O)N1CC2CN(CCC(NC(=O)C3CCCC3)c3ccccc3)C[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[(3aS)-5-(2,2-dimethylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GQUOILSDDOTBFI-CVPHZBIISA-N. The full InChI is InChI=1S/C26H39N3O2.C2HF3O2/c1-26(2,3)25(31)29-17-21-15-28(16-22(21)18-29)14-13-23(19-9-5-4-6-10-19)27-24(30)20-11-7-8-12-20;3-2(4,5)1(6)7/h4-6,9-10,20-23H,7-8,11-18H2,1-3H3,(H,27,30);(H,6,7)/t21-,22?,23?;/m0./s1.
What are the key properties of N-[3-[(3aS)-5-(2,2-dimethylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid?
N-[3-[(3aS)-5-(2,2-dimethylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 539.64 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3aS)-5-(2,2-dimethylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11685279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).