(3aR,6aS)-5-benzyl-N-[(4-methylphenyl)methyl]-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid

C28H33F3N4O4 — CID 155864898

IUPAC(3aR,6aS)-5-benzyl-N-[(4-methylphenyl)methyl]-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNC(=O)N2CCC3(CC2)NC(=O)[C@@H]2CN(Cc4ccccc4)C[C@@H]23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N4O2.C2HF3O2/c1-19-7-9-20(10-8-19)15-27-25(32)30-13-11-26(12-14-30)23-18-29(17-22(23)24(31)28-26)16-21-5-3-2-4-6-21;3-2(4,5)1(6)7/h2-10,22-23H,11-18H2,1H3,(H,27,32)(H,28,31);(H,6,7)/t22-,23+;/m1./s1
InChIKeyWVOQIZYQUCTJAB-RFPXDPOKSA-N
MW546.59 g/mol
LogP3.55
Rot. Bonds4

About (3aR,6aS)-5-benzyl-N-[(4-methylphenyl)methyl]-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid

(3aR,6aS)-5-benzyl-N-[(4-methylphenyl)methyl]-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155864898) has the molecular formula C28H33F3N4O4 and a molecular weight of 546.59 g/mol. Its IUPAC name is (3aR,6aS)-5-benzyl-N-[(4-methylphenyl)methyl]-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-benzyl-N-[(4-methylphenyl)methyl]-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155864898
Molecular FormulaC28H33F3N4O4
Molecular Weight546.59 g/mol
Exact Mass546.25
IUPAC Name(3aR,6aS)-5-benzyl-N-[(4-methylphenyl)methyl]-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNC(=O)N2CCC3(CC2)NC(=O)[C@@H]2CN(Cc4ccccc4)C[C@@H]23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H32N4O2.C2HF3O2/c1-19-7-9-20(10-8-19)15-27-25(32)30-13-11-26(12-14-30)23-18-29(17-22(23)24(31)28-26)16-21-5-3-2-4-6-21;3-2(4,5)1(6)7/h2-10,22-23H,11-18H2,1H3,(H,27,32)(H,28,31);(H,6,7)/t22-,23+;/m1./s1
InChIKeyWVOQIZYQUCTJAB-RFPXDPOKSA-N
XLogP3.55
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-5-benzyl-N-[(4-methylphenyl)methyl]-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-benzyl-N-[(4-methylphenyl)methyl]-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-5-benzyl-N-[(4-methylphenyl)methyl]-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid (CID 155864898) is (3aR,6aS)-5-benzyl-N-[(4-methylphenyl)methyl]-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-5-benzyl-N-[(4-methylphenyl)methyl]-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-5-benzyl-N-[(4-methylphenyl)methyl]-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(CNC(=O)N2CCC3(CC2)NC(=O)[C@@H]2CN(Cc4ccccc4)C[C@@H]23)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-5-benzyl-N-[(4-methylphenyl)methyl]-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WVOQIZYQUCTJAB-RFPXDPOKSA-N. The full InChI is InChI=1S/C26H32N4O2.C2HF3O2/c1-19-7-9-20(10-8-19)15-27-25(32)30-13-11-26(12-14-30)23-18-29(17-22(23)24(31)28-26)16-21-5-3-2-4-6-21;3-2(4,5)1(6)7/h2-10,22-23H,11-18H2,1H3,(H,27,32)(H,28,31);(H,6,7)/t22-,23+;/m1./s1.
What are the key properties of (3aR,6aS)-5-benzyl-N-[(4-methylphenyl)methyl]-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,6aS)-5-benzyl-N-[(4-methylphenyl)methyl]-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 546.59 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-benzyl-N-[(4-methylphenyl)methyl]-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).