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

C23H31F3N2O4 — CID 155867292

IUPACN-[(3aR,4S,8bR)-2-(3-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-3-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1C[C@@H]2[C@H](NC(=O)C3CC(O)C3)c3ccccc3[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.C2HF3O2/c1-13(2)7-8-23-11-18-16-5-3-4-6-17(16)20(19(18)12-23)22-21(25)14-9-15(24)10-14;3-2(4,5)1(6)7/h3-6,13-15,18-20,24H,7-12H2,1-2H3,(H,22,25);(H,6,7)/t14?,15?,18-,19-,20+;/m0./s1
InChIKeyUJHSJZFPTDEFCT-RDEKHRRRSA-N
MW456.51 g/mol
LogP3.32
Rot. Bonds5

About N-[(3aR,4S,8bR)-2-(3-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-3-hydroxycyclobutane-1-carboxamide;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]-3-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155867292) has the molecular formula C23H31F3N2O4 and a molecular weight of 456.51 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]-3-hydroxycyclobutane-1-carboxamide;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]-3-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155867292
Molecular FormulaC23H31F3N2O4
Molecular Weight456.51 g/mol
Exact Mass456.22
IUPAC NameN-[(3aR,4S,8bR)-2-(3-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-3-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1C[C@@H]2[C@H](NC(=O)C3CC(O)C3)c3ccccc3[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.C2HF3O2/c1-13(2)7-8-23-11-18-16-5-3-4-6-17(16)20(19(18)12-23)22-21(25)14-9-15(24)10-14;3-2(4,5)1(6)7/h3-6,13-15,18-20,24H,7-12H2,1-2H3,(H,22,25);(H,6,7)/t14?,15?,18-,19-,20+;/m0./s1
InChIKeyUJHSJZFPTDEFCT-RDEKHRRRSA-N
XLogP3.32
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[[(3aR,6aR)-5-[(2-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclobutanecarboxamide;2,2,2-trifluoroacetic acid
CID 127022624
N-[(3aR,4S,8bR)-2-[(3,3-difluorocyclobutyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2,2-dimethylpropanamide
CID 129554685
N-[(3aR,4S,8bR)-2-[(3-fluorophenyl)methyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-3-hydroxycyclobutane-1-carboxamide
CID 129555024
4-[[(3aS,4R,5S,6aR)-5-methyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-4-yl]methylamino]-4-oxobutanoic acid
CID 146118429
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-[(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
N-[(3aR,4S,8bR)-2-(2-methylpropyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155867050
N-[(3aR,4S,8bR)-2-butan-2-yl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-3-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155867103
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
N-[(3aR,4S,8bR)-2-(cyclohexylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155867194

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]-3-hydroxycyclobutane-1-carboxamide;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]-3-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 155867292) is N-[(3aR,4S,8bR)-2-(3-methylbutyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-3-hydroxycyclobutane-1-carboxamide;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]-3-hydroxycyclobutane-1-carboxamide;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]-3-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid is CC(C)CCN1C[C@@H]2[C@H](NC(=O)C3CC(O)C3)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]-3-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UJHSJZFPTDEFCT-RDEKHRRRSA-N. The full InChI is InChI=1S/C21H30N2O2.C2HF3O2/c1-13(2)7-8-23-11-18-16-5-3-4-6-17(16)20(19(18)12-23)22-21(25)14-9-15(24)10-14;3-2(4,5)1(6)7/h3-6,13-15,18-20,24H,7-12H2,1-2H3,(H,22,25);(H,6,7)/t14?,15?,18-,19-,20+;/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]-3-hydroxycyclobutane-1-carboxamide;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]-3-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 456.51 g/mol, XLogP of 3.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 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]-3-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).