(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

C23H28ClF4N3O4 — CID 155866142

IUPAC(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
SMILESCCCCN1C[C@H]2C(=O)NC3(CCN(C(=O)c4ccc(Cl)c(F)c4)CC3)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27ClFN3O2.C2HF3O2/c1-2-3-8-25-12-15-16(13-25)21(24-19(15)27)6-9-26(10-7-21)20(28)14-4-5-17(22)18(23)11-14;3-2(4,5)1(6)7/h4-5,11,15-16H,2-3,6-10,12-13H2,1H3,(H,24,27);(H,6,7)/t15-,16+;/m1./s1
InChIKeySEQKRYBKUDDICB-RCPFAERMSA-N
MW521.94 g/mol
LogP3.57
Rot. Bonds4

About (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

(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 (PubChem CID 155866142) has the molecular formula C23H28ClF4N3O4 and a molecular weight of 521.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155866142
Molecular FormulaC23H28ClF4N3O4
Molecular Weight521.94 g/mol
Exact Mass521.17
IUPAC Name(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
SMILESCCCCN1C[C@H]2C(=O)NC3(CCN(C(=O)c4ccc(Cl)c(F)c4)CC3)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27ClFN3O2.C2HF3O2/c1-2-3-8-25-12-15-16(13-25)21(24-19(15)27)6-9-26(10-7-21)20(28)14-4-5-17(22)18(23)11-14;3-2(4,5)1(6)7/h4-5,11,15-16H,2-3,6-10,12-13H2,1H3,(H,24,27);(H,6,7)/t15-,16+;/m1./s1
InChIKeySEQKRYBKUDDICB-RCPFAERMSA-N
XLogP3.57
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.94
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
(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
(4-chloro-3-fluorophenyl)-(1-methyl-1,9-diazaspiro[4.6]undecan-9-yl)methanone;2,2,2-trifluoroacetic acid
CID 155867549
(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-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)-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)-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
(4-chloro-3-fluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 103875464
(4-chloro-3-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 113343512
(1S,5R)-3-(4-chloro-3-fluorobenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70759785
(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
(3-chloro-4-fluorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 10755891

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCN1C[C@H]2C(=O)NC3(CCN(C(=O)c4ccc(Cl)c(F)c4)CC3)[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is SEQKRYBKUDDICB-RCPFAERMSA-N. The full InChI is InChI=1S/C21H27ClFN3O2.C2HF3O2/c1-2-3-8-25-12-15-16(13-25)21(24-19(15)27)6-9-26(10-7-21)20(28)14-4-5-17(22)18(23)11-14;3-2(4,5)1(6)7/h4-5,11,15-16H,2-3,6-10,12-13H2,1H3,(H,24,27);(H,6,7)/t15-,16+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 521.94 g/mol, XLogP of 3.57, 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'-(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 is sourced from PubChem (CID 155866142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).