2-[(3aR,7aR)-2-(cyclohexanecarbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid

C19H30F3N3O4 — CID 155835587

IUPAC2-[(3aR,7aR)-2-(cyclohexanecarbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)CN1CC[C@H]2CN(C(=O)C3CCCCC3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N3O2.C2HF3O2/c1-18-16(21)12-19-8-7-14-10-20(11-15(14)9-19)17(22)13-5-3-2-4-6-13;3-2(4,5)1(6)7/h13-15H,2-12H2,1H3,(H,18,21);(H,6,7)/t14-,15+;/m0./s1
InChIKeyBXVNIXKPFNUESB-LDXVYITESA-N
MW421.46 g/mol
LogP1.73
Rot. Bonds3

About 2-[(3aR,7aR)-2-(cyclohexanecarbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid

2-[(3aR,7aR)-2-(cyclohexanecarbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155835587) has the molecular formula C19H30F3N3O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-[(3aR,7aR)-2-(cyclohexanecarbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aR,7aR)-2-(cyclohexanecarbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155835587
Molecular FormulaC19H30F3N3O4
Molecular Weight421.46 g/mol
Exact Mass421.22
IUPAC Name2-[(3aR,7aR)-2-(cyclohexanecarbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)CN1CC[C@H]2CN(C(=O)C3CCCCC3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H29N3O2.C2HF3O2/c1-18-16(21)12-19-8-7-14-10-20(11-15(14)9-19)17(22)13-5-3-2-4-6-13;3-2(4,5)1(6)7/h13-15H,2-12H2,1H3,(H,18,21);(H,6,7)/t14-,15+;/m0./s1
InChIKeyBXVNIXKPFNUESB-LDXVYITESA-N
XLogP1.73
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3aR,7aR)-2-(cyclohexanecarbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

cyclopentyl-[2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 121185694
cyclohexyl-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 121185224
N-[3-[(3aS)-5-(1-acetylpiperidine-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
CID 11671664
N-[3-[(3aS)-5-(cyclopropanecarbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]cyclopentanecarboxamide;2,2,2-trifluoroacetic acid
CID 11685075
[(3aR,7aR)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155855726
N-methyl-2-[(3S)-3-(methylamino)pyrrolidin-1-yl]acetamide
CID 170394930
N-[[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]methyl]cyclohexanecarboxamide
CID 131897706
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-[3-(methylamino)piperidin-1-yl]acetamide;hydrochloride
CID 119920121
2-[(3R)-3-aminopyrrolidin-1-yl]-N-methylacetamide
CID 94340497
methyl N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]carbamate
CID 11940465
2-(5-cyclopropyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-N-methylacetamide
CID 121185551
N-methyl-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]acetamide
CID 62729157

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aR)-2-(cyclohexanecarbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aR,7aR)-2-(cyclohexanecarbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid (CID 155835587) is 2-[(3aR,7aR)-2-(cyclohexanecarbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aR,7aR)-2-(cyclohexanecarbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aR,7aR)-2-(cyclohexanecarbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid is CNC(=O)CN1CC[C@H]2CN(C(=O)C3CCCCC3)C[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aR,7aR)-2-(cyclohexanecarbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is BXVNIXKPFNUESB-LDXVYITESA-N. The full InChI is InChI=1S/C17H29N3O2.C2HF3O2/c1-18-16(21)12-19-8-7-14-10-20(11-15(14)9-19)17(22)13-5-3-2-4-6-13;3-2(4,5)1(6)7/h13-15H,2-12H2,1H3,(H,18,21);(H,6,7)/t14-,15+;/m0./s1.
What are the key properties of 2-[(3aR,7aR)-2-(cyclohexanecarbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
2-[(3aR,7aR)-2-(cyclohexanecarbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 421.46 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aR)-2-(cyclohexanecarbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).