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

C28H32F4N2O5 — CID 155868364

IUPACN-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CCOCC1)N[C@@H]1c2ccccc2[C@@H]2CN(CCOc3cccc(F)c3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31FN2O3.C2HF3O2/c27-19-4-3-5-20(15-19)32-13-10-29-16-23-21-6-1-2-7-22(21)26(24(23)17-29)28-25(30)14-18-8-11-31-12-9-18;3-2(4,5)1(6)7/h1-7,15,18,23-24,26H,8-14,16-17H2,(H,28,30);(H,6,7)/t23-,24-,26+;/m0./s1
InChIKeyWTQYKMBYUDKXJG-COLKTJRLSA-N
MW552.57 g/mol
LogP4.54
Rot. Bonds7

About N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-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-(3-fluorophenoxy)ethyl]-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 155868364) has the molecular formula C28H32F4N2O5 and a molecular weight of 552.57 g/mol. Its IUPAC name is N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-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-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID155868364
Molecular FormulaC28H32F4N2O5
Molecular Weight552.57 g/mol
Exact Mass552.22
IUPAC NameN-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CCOCC1)N[C@@H]1c2ccccc2[C@@H]2CN(CCOc3cccc(F)c3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31FN2O3.C2HF3O2/c27-19-4-3-5-20(15-19)32-13-10-29-16-23-21-6-1-2-7-22(21)26(24(23)17-29)28-25(30)14-18-8-11-31-12-9-18;3-2(4,5)1(6)7/h1-7,15,18,23-24,26H,8-14,16-17H2,(H,28,30);(H,6,7)/t23-,24-,26+;/m0./s1
InChIKeyWTQYKMBYUDKXJG-COLKTJRLSA-N
XLogP4.54
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.57
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-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

N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155868363
N-[(3aR,4S,8bR)-2-benzyl-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid
CID 155867705
1-[2-(3-fluorophenoxy)ethyl]-N-phenylpiperidine-3-carboxamide
CID 46444102
4-[1-[2-(3-methylphenoxy)ethyl]piperidin-4-yl]morpholine;bis(2,2,2-trifluoroacetic acid)
CID 154886949
2-[4-[2-(3-fluorophenoxy)ethyl]piperazin-1-yl]-N-phenylacetamide
CID 36947804
1-[2-(3-fluorophenoxy)ethyl]-N-methylpiperidin-3-amine
CID 119919442
1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119905101
benzene;1-[2-(3-fluorophenoxy)ethyl]-3-propylazetidine;5,6,7,8-tetrahydronaphthalen-2-ol
CID 145309195
N-[(3aR,4S,8bR)-2-(pyridin-3-ylmethyl)-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-5-methyl-1,2-oxazole-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155867759
1-[2-[2-(3-fluorophenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119908348
N-[(3aR,4S,8bR)-2-[2-(dimethylamino)-2-oxoethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-3-hydroxycyclobutane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155867222
N-(1-benzylpiperidin-4-yl)-3-(3-fluorophenoxy)propanamide
CID 51113416

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-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-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid (CID 155868364) is N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-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-(3-fluorophenoxy)ethyl]-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-(3-fluorophenoxy)ethyl]-3,3a,4,8b-tetrahydro-1H-indeno[1,2-c]pyrrol-4-yl]-2-(oxan-4-yl)acetamide;2,2,2-trifluoroacetic acid is O=C(CC1CCOCC1)N[C@@H]1c2ccccc2[C@@H]2CN(CCOc3cccc(F)c3)C[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-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 WTQYKMBYUDKXJG-COLKTJRLSA-N. The full InChI is InChI=1S/C26H31FN2O3.C2HF3O2/c27-19-4-3-5-20(15-19)32-13-10-29-16-23-21-6-1-2-7-22(21)26(24(23)17-29)28-25(30)14-18-8-11-31-12-9-18;3-2(4,5)1(6)7/h1-7,15,18,23-24,26H,8-14,16-17H2,(H,28,30);(H,6,7)/t23-,24-,26+;/m0./s1.
What are the key properties of N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-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-(3-fluorophenoxy)ethyl]-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 552.57 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,8bR)-2-[2-(3-fluorophenoxy)ethyl]-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 155868364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).