(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

C22H31F3N4O4S — CID 155866178

IUPAC(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
SMILESCCCC(C)N1C[C@H]2C(=O)NC3(CCN(C(=O)c4csc(C)n4)CC3)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N4O2S.C2HF3O2/c1-4-5-13(2)24-10-15-16(11-24)20(22-18(15)25)6-8-23(9-7-20)19(26)17-12-27-14(3)21-17;3-2(4,5)1(6)7/h12-13,15-16H,4-11H2,1-3H3,(H,22,25);(H,6,7)/t13?,15-,16+;/m1./s1
InChIKeyNHZSYCHIYSVHAX-WEQYDNIBSA-N
MW504.58 g/mol
LogP2.93
Rot. Bonds4

About (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

(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 (PubChem CID 155866178) has the molecular formula C22H31F3N4O4S and a molecular weight of 504.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155866178
Molecular FormulaC22H31F3N4O4S
Molecular Weight504.58 g/mol
Exact Mass504.20
IUPAC Name(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
SMILESCCCC(C)N1C[C@H]2C(=O)NC3(CCN(C(=O)c4csc(C)n4)CC3)[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N4O2S.C2HF3O2/c1-4-5-13(2)24-10-15-16(11-24)20(22-18(15)25)6-8-23(9-7-20)19(26)17-12-27-14(3)21-17;3-2(4,5)1(6)7/h12-13,15-16H,4-11H2,1-3H3,(H,22,25);(H,6,7)/t13?,15-,16+;/m1./s1
InChIKeyNHZSYCHIYSVHAX-WEQYDNIBSA-N
XLogP2.93
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC(C)N1C[C@H]2C(=O)NC3(CCN(C(=O)c4csc(C)n4)CC3)[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is NHZSYCHIYSVHAX-WEQYDNIBSA-N. The full InChI is InChI=1S/C20H30N4O2S.C2HF3O2/c1-4-5-13(2)24-10-15-16(11-24)20(22-18(15)25)6-8-23(9-7-20)19(26)17-12-27-14(3)21-17;3-2(4,5)1(6)7/h12-13,15-16H,4-11H2,1-3H3,(H,22,25);(H,6,7)/t13?,15-,16+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 504.58 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155866178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).