(3aS,6aR)-1'-(4-chlorobenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid

C26H28ClF3N4O4 — CID 172894487

IUPAC(3aS,6aR)-1'-(4-chlorobenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)[C@H]2CN(Cc3cccnc3)C[C@H]2C12CCN(C(=O)c1ccc(Cl)cc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27ClN4O2.C2HF3O2/c1-27-23(31)20-15-28(14-17-3-2-10-26-13-17)16-21(20)24(27)8-11-29(12-9-24)22(30)18-4-6-19(25)7-5-18;3-2(4,5)1(6)7/h2-7,10,13,20-21H,8-9,11-12,14-16H2,1H3;(H,6,7)/t20-,21+;/m0./s1
InChIKeyXLDVIMSXNFQBIW-JUDYQFGCSA-N
MW552.98 g/mol
LogP3.56
Rot. Bonds3

About (3aS,6aR)-1'-(4-chlorobenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid

(3aS,6aR)-1'-(4-chlorobenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid (PubChem CID 172894487) has the molecular formula C26H28ClF3N4O4 and a molecular weight of 552.98 g/mol. Its IUPAC name is (3aS,6aR)-1'-(4-chlorobenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-1'-(4-chlorobenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
PubChem CID172894487
Molecular FormulaC26H28ClF3N4O4
Molecular Weight552.98 g/mol
Exact Mass552.18
IUPAC Name(3aS,6aR)-1'-(4-chlorobenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)[C@H]2CN(Cc3cccnc3)C[C@H]2C12CCN(C(=O)c1ccc(Cl)cc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27ClN4O2.C2HF3O2/c1-27-23(31)20-15-28(14-17-3-2-10-26-13-17)16-21(20)24(27)8-11-29(12-9-24)22(30)18-4-6-19(25)7-5-18;3-2(4,5)1(6)7/h2-7,10,13,20-21H,8-9,11-12,14-16H2,1H3;(H,6,7)/t20-,21+;/m0./s1
InChIKeyXLDVIMSXNFQBIW-JUDYQFGCSA-N
XLogP3.56
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.98
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-1'-(4-chlorobenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aS,6aR)-2-methyl-1'-(pyridine-3-carbonyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 155901515
(3aS,6aR)-1'-(benzenesulfonyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155851689
(3aR,6aS)-2-methyl-1'-(2-phenylacetyl)-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 124808884
(3aR,6aS)-1'-(3-methoxybenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 124808523
(3aS,6aR)-5-ethyl-1'-(2-methoxyacetyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one;2,2,2-trifluoroacetic acid
CID 171693621
(3aR,6aS)-5-ethyl-1'-(4-methoxybenzoyl)-2-(pyridin-3-ylmethyl)spiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-6-one
CID 124831404
(3aS,6aR)-1'-[2-(3-methoxyphenyl)acetyl]-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 97439144
(4-fluorophenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 171694300
(3aR,6aS)-1'-(3-chlorobenzoyl)-2-methyl-5-(2-methylpropyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 124810877
furan-3-yl-[2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155849489
5-phenyl-2-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 171697248
(4-methoxyphenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 171694052

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1'-(4-chlorobenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-1'-(4-chlorobenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid (CID 172894487) is (3aS,6aR)-1'-(4-chlorobenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-1'-(4-chlorobenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-1'-(4-chlorobenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid is CN1C(=O)[C@H]2CN(Cc3cccnc3)C[C@H]2C12CCN(C(=O)c1ccc(Cl)cc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-1'-(4-chlorobenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is XLDVIMSXNFQBIW-JUDYQFGCSA-N. The full InChI is InChI=1S/C24H27ClN4O2.C2HF3O2/c1-27-23(31)20-15-28(14-17-3-2-10-26-13-17)16-21(20)24(27)8-11-29(12-9-24)22(30)18-4-6-19(25)7-5-18;3-2(4,5)1(6)7/h2-7,10,13,20-21H,8-9,11-12,14-16H2,1H3;(H,6,7)/t20-,21+;/m0./s1.
What are the key properties of (3aS,6aR)-1'-(4-chlorobenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?
(3aS,6aR)-1'-(4-chlorobenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 552.98 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1'-(4-chlorobenzoyl)-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172894487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).