(3S,8aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid

C26H32ClF3N4O2 — CID 175938419

IUPAC(3S,8aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESClc1ccc(C[C@H]2CN3CCC[C@H]3CN2C2CCN(c3ccccn3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31ClN4.C2HF3O2/c25-20-8-6-19(7-9-20)16-23-17-28-13-3-4-22(28)18-29(23)21-10-14-27(15-11-21)24-5-1-2-12-26-24;3-2(4,5)1(6)7/h1-2,5-9,12,21-23H,3-4,10-11,13-18H2;(H,6,7)/t22-,23-;/m0./s1
InChIKeyISVSPCWRBQYMDM-SJEIDVEUSA-N
MW525.02 g/mol
LogP4.73
Rot. Bonds4

About (3S,8aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid

(3S,8aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (PubChem CID 175938419) has the molecular formula C26H32ClF3N4O2 and a molecular weight of 525.02 g/mol. Its IUPAC name is (3S,8aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,8aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
PubChem CID175938419
Molecular FormulaC26H32ClF3N4O2
Molecular Weight525.02 g/mol
Exact Mass524.22
IUPAC Name(3S,8aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
SMILESClc1ccc(C[C@H]2CN3CCC[C@H]3CN2C2CCN(c3ccccn3)CC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31ClN4.C2HF3O2/c25-20-8-6-19(7-9-20)16-23-17-28-13-3-4-22(28)18-29(23)21-10-14-27(15-11-21)24-5-1-2-12-26-24;3-2(4,5)1(6)7/h1-2,5-9,12,21-23H,3-4,10-11,13-18H2;(H,6,7)/t22-,23-;/m0./s1
InChIKeyISVSPCWRBQYMDM-SJEIDVEUSA-N
XLogP4.73
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.02
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,8aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S)-2-[(4-chlorophenyl)methyl]-4-methyl-1-(1-pyridin-2-ylpiperidin-4-yl)piperazine
CID 168679011
(5S)-5-[(4-chlorophenyl)methyl]-2-cyclopropyl-1-methyl-4-(1-pyridin-2-ylpiperidin-4-yl)piperazine
CID 170197918
[(2R,5S)-5-[(4-chlorophenyl)methyl]-4-(1-pyridin-2-ylpiperidin-4-yl)piperazin-2-yl]methanol;tetrahydrochloride
CID 169042677
(2S,5S)-5-[(4-chlorophenyl)methyl]-2-propan-2-yl-4-(1-pyridin-2-ylpiperidin-4-yl)morpholine
CID 168679034
5-[(4-chlorophenyl)methyl]-2-(phenoxymethyl)-4-(1-pyridin-2-ylpiperidin-4-yl)morpholine
CID 170198288
3-[4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 137397470
2-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]pyridine-4-carboxylic acid
CID 168679072
(8aS)-3-[(4-chlorophenyl)methyl]-2-piperidin-4-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;tert-butyl 4-[(8aS)-3-[(4-chlorophenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate;methane
CID 157266073
5-methyl-7-[(4-methylphenyl)methyl]-8-(1-pyridin-2-ylpiperidin-4-yl)-5,8-diazaspiro[3.5]nonane
CID 170200505
(7S,9aR)-7-[(4-chlorophenyl)methyl]-8-[4-(1,5-dimethylpyrazol-3-yl)cyclohexyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 170308601
3-[4-[(2S,5S)-5-[(4-chlorophenyl)methyl]-2-[(3-fluoroazetidin-1-yl)methyl]morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;2,2,2-trifluoroacetic acid
CID 175367738
ethane;2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyridine
CID 143719277

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,8aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid (CID 175938419) is (3S,8aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,8aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,8aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is Clc1ccc(C[C@H]2CN3CCC[C@H]3CN2C2CCN(c3ccccn3)CC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,8aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
The InChIKey is ISVSPCWRBQYMDM-SJEIDVEUSA-N. The full InChI is InChI=1S/C24H31ClN4.C2HF3O2/c25-20-8-6-19(7-9-20)16-23-17-28-13-3-4-22(28)18-29(23)21-10-14-27(15-11-21)24-5-1-2-12-26-24;3-2(4,5)1(6)7/h1-2,5-9,12,21-23H,3-4,10-11,13-18H2;(H,6,7)/t22-,23-;/m0./s1.
What are the key properties of (3S,8aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid?
(3S,8aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid has a molecular weight of 525.02 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-[(4-chlorophenyl)methyl]-2-(1-pyridin-2-ylpiperidin-4-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175938419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).