N-[(3aR,4S,8bR)-2-(3-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid

C23H33F3N2O3 — CID 155867154

IUPACN-[(3aR,4S,8bR)-2-(3-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1C[C@@H]2[C@H](NC(=O)C(C)(C)C)c3ccccc3[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N2O.C2HF3O2/c1-14(2)10-11-23-12-17-15-8-6-7-9-16(15)19(18(17)13-23)22-20(24)21(3,4)5;3-2(4,5)1(6)7/h6-9,14,17-19H,10-13H2,1-5H3,(H,22,24);(H,6,7)/t17-,18-,19+;/m0./s1
InChIKeyYMNGEMOVSHAMAU-OXJRKUMDSA-N
MW442.52 g/mol
LogP4.60
Rot. Bonds4

About N-[(3aR,4S,8bR)-2-(3-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid

N-[(3aR,4S,8bR)-2-(3-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 155867154) has the molecular formula C23H33F3N2O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[(3aR,4S,8bR)-2-(3-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3aR,4S,8bR)-2-(3-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID155867154
Molecular FormulaC23H33F3N2O3
Molecular Weight442.52 g/mol
Exact Mass442.24
IUPAC NameN-[(3aR,4S,8bR)-2-(3-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1C[C@@H]2[C@H](NC(=O)C(C)(C)C)c3ccccc3[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N2O.C2HF3O2/c1-14(2)10-11-23-12-17-15-8-6-7-9-16(15)19(18(17)13-23)22-20(24)21(3,4)5;3-2(4,5)1(6)7/h6-9,14,17-19H,10-13H2,1-5H3,(H,22,24);(H,6,7)/t17-,18-,19+;/m0./s1
InChIKeyYMNGEMOVSHAMAU-OXJRKUMDSA-N
XLogP4.60
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(3aR,4S,8bR)-2-(3-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-propyl-N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}pentanamide
CID 66590416
N-[(3aS,4S,6aR)-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2,2-dicyclohexylacetamide
CID 66590183
2-ethyl-N-{(3aS*,4S*,6aR*)-2-[3-(trifluoromethyl)benzyl]octahydrocyclopenta[c]pyrrol-4-yl}butanamide
CID 66590443
1-[(1-Acetylpyrrolidin-3-yl)methyl]-3-(3,3-dimethyl-1,2-dihydroinden-1-yl)-1-methylurea
CID 75389194
N-[1'-[2-(dimethylamino)-2-oxoethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-methylpropanamide;2,2,2-trifluoroacetic acid
CID 118744853
N-[(3aS,4R,6aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-propan-2-ylbutanamide
CID 54674155
N-(1'-cyclohexyl-6-fluorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1-yl)acetamide
CID 58815699
N-[(1S)-1'-cyclohexyl-6-fluorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1-yl]acetamide
CID 59433021
N-[(1S)-1'-cycloheptyl-6-fluorospiro[1,2-dihydroindene-3,3'-pyrrolidine]-1-yl]acetamide
CID 59433651
[(2S)-1-[[(3aR,4S,6aS)-2-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-cyclopentylcarbamic acid
CID 66590148
[(4R)-1-[[(3aS,4R,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid
CID 66590247
[(2S)-1-[[(3aS,4R,6aR)-2-[(4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-4,6,6-trimethyl-1-oxoheptan-2-yl]-methylcarbamic acid
CID 66590248

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,8bR)-2-(3-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3aR,4S,8bR)-2-(3-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid (CID 155867154) is N-[(3aR,4S,8bR)-2-(3-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3aR,4S,8bR)-2-(3-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3aR,4S,8bR)-2-(3-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid is CC(C)CCN1C[C@@H]2[C@H](NC(=O)C(C)(C)C)c3ccccc3[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3aR,4S,8bR)-2-(3-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is YMNGEMOVSHAMAU-OXJRKUMDSA-N. The full InChI is InChI=1S/C21H32N2O.C2HF3O2/c1-14(2)10-11-23-12-17-15-8-6-7-9-16(15)19(18(17)13-23)22-20(24)21(3,4)5;3-2(4,5)1(6)7/h6-9,14,17-19H,10-13H2,1-5H3,(H,22,24);(H,6,7)/t17-,18-,19+;/m0./s1.
What are the key properties of N-[(3aR,4S,8bR)-2-(3-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid?
N-[(3aR,4S,8bR)-2-(3-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 442.52 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,8bR)-2-(3-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).