(3aS,7S,7aR)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;2,2,2-trifluoroacetic acid

C18H23F3N2O3 — CID 127023858

IUPAC(3aS,7S,7aR)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1C(=O)NC[C@H]2CN(CCc3ccccc3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O.C2HF3O2/c1-12-15-11-18(10-14(15)9-17-16(12)19)8-7-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,12,14-15H,7-11H2,1H3,(H,17,19);(H,6,7)/t12-,14-,15-;/m0./s1
InChIKeyPDACERUCYGJITD-XJPBFQKESA-N
MW372.39 g/mol
LogP2.18
Rot. Bonds3

About (3aS,7S,7aR)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;2,2,2-trifluoroacetic acid

(3aS,7S,7aR)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 127023858) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is (3aS,7S,7aR)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,7S,7aR)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;2,2,2-trifluoroacetic acid
PubChem CID127023858
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name(3aS,7S,7aR)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1C(=O)NC[C@H]2CN(CCc3ccccc3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O.C2HF3O2/c1-12-15-11-18(10-14(15)9-17-16(12)19)8-7-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,12,14-15H,7-11H2,1H3,(H,17,19);(H,6,7)/t12-,14-,15-;/m0./s1
InChIKeyPDACERUCYGJITD-XJPBFQKESA-N
XLogP2.18
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,7S,7aR)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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N-[3-(4-fluorophenyl)propyl]-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide
CID 24790498
1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[2-(2-oxo-1-pyrrolidinyl)ethyl]-3-piperidinecarboxamide
CID 24791968
N-[2-(2-fluorophenyl)ethyl]-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
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6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-N-(2-phenylethyl)-3-piperidinecarboxamide
CID 23723685
6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-N-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-3-carboxamide
CID 23723737
N-(7-aminoheptyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
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N-(9-aminononyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
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N-(8-aminooctyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 53319562
N-(12-aminododecyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 53322191
N-(6-aminohexyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 53323518
N-(5-aminopentyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,7S,7aR)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;2,2,2-trifluoroacetic acid (CID 127023858) is (3aS,7S,7aR)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,7S,7aR)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,7S,7aR)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;2,2,2-trifluoroacetic acid is C[C@@H]1C(=O)NC[C@H]2CN(CCc3ccccc3)C[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,7S,7aR)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is PDACERUCYGJITD-XJPBFQKESA-N. The full InChI is InChI=1S/C16H22N2O.C2HF3O2/c1-12-15-11-18(10-14(15)9-17-16(12)19)8-7-13-5-3-2-4-6-13;3-2(4,5)1(6)7/h2-6,12,14-15H,7-11H2,1H3,(H,17,19);(H,6,7)/t12-,14-,15-;/m0./s1.
What are the key properties of (3aS,7S,7aR)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;2,2,2-trifluoroacetic acid?
(3aS,7S,7aR)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 372.39 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-7-methyl-2-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).