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

C28H38F3N3O4 — CID 11649527

IUPACN-[3-[(3aS)-5-(cyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC(CCN1CC2CN(C(=O)C3CCC3)C[C@@H]2C1)c1ccccc1)C1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H37N3O2.C2HF3O2/c30-25(20-9-4-5-10-20)27-24(19-7-2-1-3-8-19)13-14-28-15-22-17-29(18-23(22)16-28)26(31)21-11-6-12-21;3-2(4,5)1(6)7/h1-3,7-8,20-24H,4-6,9-18H2,(H,27,30);(H,6,7)/t22-,23?,24?;/m0./s1
InChIKeyNYSVJRKQSBWJPD-ZKAKCLRBSA-N
MW537.62 g/mol
LogP4.25
Rot. Bonds7

About N-[3-[(3aS)-5-(cyclobutanecarbonyl)-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-(cyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11649527) has the molecular formula C28H38F3N3O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is N-[3-[(3aS)-5-(cyclobutanecarbonyl)-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-(cyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
PubChem CID11649527
Molecular FormulaC28H38F3N3O4
Molecular Weight537.62 g/mol
Exact Mass537.28
IUPAC NameN-[3-[(3aS)-5-(cyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC(CCN1CC2CN(C(=O)C3CCC3)C[C@@H]2C1)c1ccccc1)C1CCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H37N3O2.C2HF3O2/c30-25(20-9-4-5-10-20)27-24(19-7-2-1-3-8-19)13-14-28-15-22-17-29(18-23(22)16-28)26(31)21-11-6-12-21;3-2(4,5)1(6)7/h1-3,7-8,20-24H,4-6,9-18H2,(H,27,30);(H,6,7)/t22-,23?,24?;/m0./s1
InChIKeyNYSVJRKQSBWJPD-ZKAKCLRBSA-N
XLogP4.25
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 54.25
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-(cyclobutanecarbonyl)-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-(cyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid (CID 11649527) is N-[3-[(3aS)-5-(cyclobutanecarbonyl)-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-(cyclobutanecarbonyl)-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-(cyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid is O=C(NC(CCN1CC2CN(C(=O)C3CCC3)C[C@@H]2C1)c1ccccc1)C1CCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[(3aS)-5-(cyclobutanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NYSVJRKQSBWJPD-ZKAKCLRBSA-N. The full InChI is InChI=1S/C26H37N3O2.C2HF3O2/c30-25(20-9-4-5-10-20)27-24(19-7-2-1-3-8-19)13-14-28-15-22-17-29(18-23(22)16-28)26(31)21-11-6-12-21;3-2(4,5)1(6)7/h1-3,7-8,20-24H,4-6,9-18H2,(H,27,30);(H,6,7)/t22-,23?,24?;/m0./s1.
What are the key properties of N-[3-[(3aS)-5-(cyclobutanecarbonyl)-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-(cyclobutanecarbonyl)-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 537.62 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3aS)-5-(cyclobutanecarbonyl)-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 11649527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).