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

C25H35F3N2O4 — CID 155867220

IUPACN-[(3aR,4S,8bR)-2-(2-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCCC(C)CN1C[C@@H]2[C@H](NC(=O)CC3CCOCC3)c3ccccc3[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H34N2O2.C2HF3O2/c1-3-16(2)13-25-14-20-18-6-4-5-7-19(18)23(21(20)15-25)24-22(26)12-17-8-10-27-11-9-17;3-2(4,5)1(6)7/h4-7,16-17,20-21,23H,3,8-15H2,1-2H3,(H,24,26);(H,6,7)/t16?,20-,21-,23+;/m0./s1
InChIKeyWUCDVIAJGHHVLQ-XRZKOAFASA-N
MW484.56 g/mol
LogP4.37
Rot. Bonds6

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

N-[(3aR,4S,8bR)-2-(2-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155867220) has the molecular formula C25H35F3N2O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[(3aR,4S,8bR)-2-(2-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3aR,4S,8bR)-2-(2-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID155867220
Molecular FormulaC25H35F3N2O4
Molecular Weight484.56 g/mol
Exact Mass484.25
IUPAC NameN-[(3aR,4S,8bR)-2-(2-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESCCC(C)CN1C[C@@H]2[C@H](NC(=O)CC3CCOCC3)c3ccccc3[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H34N2O2.C2HF3O2/c1-3-16(2)13-25-14-20-18-6-4-5-7-19(18)23(21(20)15-25)24-22(26)12-17-8-10-27-11-9-17;3-2(4,5)1(6)7/h4-7,16-17,20-21,23H,3,8-15H2,1-2H3,(H,24,26);(H,6,7)/t16?,20-,21-,23+;/m0./s1
InChIKeyWUCDVIAJGHHVLQ-XRZKOAFASA-N
XLogP4.37
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl (4S)-4-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-5-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentanoate;2,2,2-trifluoroacetic acid
CID 177655162
[(2S)-3-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2-methyl-3-oxopropyl]-tert-butylcarbamic acid
CID 66973067
[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(1S,2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid
CID 66973070
N-[(3aR,4S,8bR)-2-[(2,4-difluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide
CID 129554985
N-[(3aR,4S,8bR)-2-[(3-fluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide
CID 129554998
[(3aR,4R,8bR)-4-morpholin-4-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155824520
N-[(3aR,4S,8bR)-2-acetyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155835831
[(3aR,4R,8bR)-4-[methyl(propan-2-yl)amino]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-2-yl]-(oxan-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155841434
N-[(3aR,4S,8bR)-2-[(4-propan-2-ylphenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid
CID 155864634
N-[(3aR,4S,8bR)-2-[(2,5-difluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155865967
N-[(3aR,4S,8bR)-2-(cyclopropylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(2-methoxyethoxy)acetamide;2,2,2-trifluoroacetic acid
CID 155866926
N-[(3aR,4S,8bR)-2-[(3,3-difluorocyclobutyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(2-methoxyethoxy)acetamide;2,2,2-trifluoroacetic acid
CID 155866962

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,8bR)-2-(2-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3aR,4S,8bR)-2-(2-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid (CID 155867220) is N-[(3aR,4S,8bR)-2-(2-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3aR,4S,8bR)-2-(2-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3aR,4S,8bR)-2-(2-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid is CCC(C)CN1C[C@@H]2[C@H](NC(=O)CC3CCOCC3)c3ccccc3[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3aR,4S,8bR)-2-(2-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is WUCDVIAJGHHVLQ-XRZKOAFASA-N. The full InChI is InChI=1S/C23H34N2O2.C2HF3O2/c1-3-16(2)13-25-14-20-18-6-4-5-7-19(18)23(21(20)15-25)24-22(26)12-17-8-10-27-11-9-17;3-2(4,5)1(6)7/h4-7,16-17,20-21,23H,3,8-15H2,1-2H3,(H,24,26);(H,6,7)/t16?,20-,21-,23+;/m0./s1.
What are the key properties of N-[(3aR,4S,8bR)-2-(2-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid?
N-[(3aR,4S,8bR)-2-(2-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 484.56 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,8bR)-2-(2-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).