(3aR,6aS)-5-butyl-1'-(3-fluoro-4-methylbenzoyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid

C24H31F4N3O4 — CID 155864866

IUPAC(3aR,6aS)-5-butyl-1'-(3-fluoro-4-methylbenzoyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
SMILESCCCCN1C[C@H]2C(=O)NC3(CCN(C(=O)c4ccc(C)c(F)c4)CC3)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30FN3O2.C2HF3O2/c1-3-4-9-25-13-17-18(14-25)22(24-20(17)27)7-10-26(11-8-22)21(28)16-6-5-15(2)19(23)12-16;3-2(4,5)1(6)7/h5-6,12,17-18H,3-4,7-11,13-14H2,1-2H3,(H,24,27);(H,6,7)/t17-,18+;/m1./s1
InChIKeyFLSWQAFNMYCGSX-URBRKQAFSA-N
MW501.52 g/mol
LogP3.22
Rot. Bonds4

About (3aR,6aS)-5-butyl-1'-(3-fluoro-4-methylbenzoyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid

(3aR,6aS)-5-butyl-1'-(3-fluoro-4-methylbenzoyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155864866) has the molecular formula C24H31F4N3O4 and a molecular weight of 501.52 g/mol. Its IUPAC name is (3aR,6aS)-5-butyl-1'-(3-fluoro-4-methylbenzoyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6aS)-5-butyl-1'-(3-fluoro-4-methylbenzoyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
PubChem CID155864866
Molecular FormulaC24H31F4N3O4
Molecular Weight501.52 g/mol
Exact Mass501.23
IUPAC Name(3aR,6aS)-5-butyl-1'-(3-fluoro-4-methylbenzoyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
SMILESCCCCN1C[C@H]2C(=O)NC3(CCN(C(=O)c4ccc(C)c(F)c4)CC3)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H30FN3O2.C2HF3O2/c1-3-4-9-25-13-17-18(14-25)22(24-20(17)27)7-10-26(11-8-22)21(28)16-6-5-15(2)19(23)12-16;3-2(4,5)1(6)7/h5-6,12,17-18H,3-4,7-11,13-14H2,1-2H3,(H,24,27);(H,6,7)/t17-,18+;/m1./s1
InChIKeyFLSWQAFNMYCGSX-URBRKQAFSA-N
XLogP3.22
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-5-butyl-1'-(3-fluoro-4-methylbenzoyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,6aS)-5-butyl-1'-(4-chloro-3-fluorobenzoyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155866142
(3aR,6aS)-5-butyl-1'-(2-thiophen-3-ylacetyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155865919
(3aR,6aS)-5-(2-methylpropyl)-1'-(thiophene-2-carbonyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155867251
(3aR,6aS)-1'-(benzenesulfonyl)-5-(3-methylbutyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155867513
(3aR,6aS)-5-(2-methylbutyl)-1'-(4-methyl-1,3-thiazole-5-carbonyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155867064
(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
(3aR,6aS)-1'-(2-methyl-1,3-thiazole-4-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155866178
(3aR,6aS)-1'-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-5-pentan-2-ylspiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid
CID 155864867
(3-fluoro-4-methylphenyl)-[4-(5-hydroxypentyl)piperazin-1-yl]methanone
CID 110923840
(2-benzyl-4-methyl-1,4,8-triazaspiro[4.5]decan-8-yl)-(3-fluoro-4-methylphenyl)methanone
CID 91523720
1-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 60505637
1-(3-fluoro-4-methylbenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107160927

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-butyl-1'-(3-fluoro-4-methylbenzoyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6aS)-5-butyl-1'-(3-fluoro-4-methylbenzoyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid (CID 155864866) is (3aR,6aS)-5-butyl-1'-(3-fluoro-4-methylbenzoyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6aS)-5-butyl-1'-(3-fluoro-4-methylbenzoyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6aS)-5-butyl-1'-(3-fluoro-4-methylbenzoyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid is CCCCN1C[C@H]2C(=O)NC3(CCN(C(=O)c4ccc(C)c(F)c4)CC3)[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6aS)-5-butyl-1'-(3-fluoro-4-methylbenzoyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is FLSWQAFNMYCGSX-URBRKQAFSA-N. The full InChI is InChI=1S/C22H30FN3O2.C2HF3O2/c1-3-4-9-25-13-17-18(14-25)22(24-20(17)27)7-10-26(11-8-22)21(28)16-6-5-15(2)19(23)12-16;3-2(4,5)1(6)7/h5-6,12,17-18H,3-4,7-11,13-14H2,1-2H3,(H,24,27);(H,6,7)/t17-,18+;/m1./s1.
What are the key properties of (3aR,6aS)-5-butyl-1'-(3-fluoro-4-methylbenzoyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid?
(3aR,6aS)-5-butyl-1'-(3-fluoro-4-methylbenzoyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 501.52 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-butyl-1'-(3-fluoro-4-methylbenzoyl)spiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).