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

C22H28F3N3O5 — CID 155867222

IUPACN-[(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
SMILESCN(C)C(=O)CN1C[C@@H]2[C@H](NC(=O)C3CC(O)C3)c3ccccc3[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O3.C2HF3O2/c1-22(2)18(25)11-23-9-16-14-5-3-4-6-15(14)19(17(16)10-23)21-20(26)12-7-13(24)8-12;3-2(4,5)1(6)7/h3-6,12-13,16-17,19,24H,7-11H2,1-2H3,(H,21,26);(H,6,7)/t12?,13?,16-,17-,19+;/m0./s1
InChIKeyFKVCNENKXQMBDN-JMWQMHLGSA-N
MW471.48 g/mol
LogP1.37
Rot. Bonds4

About 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

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 (PubChem CID 155867222) has the molecular formula C22H28F3N3O5 and a molecular weight of 471.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID155867222
Molecular FormulaC22H28F3N3O5
Molecular Weight471.48 g/mol
Exact Mass471.20
IUPAC NameN-[(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
SMILESCN(C)C(=O)CN1C[C@@H]2[C@H](NC(=O)C3CC(O)C3)c3ccccc3[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27N3O3.C2HF3O2/c1-22(2)18(25)11-23-9-16-14-5-3-4-6-15(14)19(17(16)10-23)21-20(26)12-7-13(24)8-12;3-2(4,5)1(6)7/h3-6,12-13,16-17,19,24H,7-11H2,1-2H3,(H,21,26);(H,6,7)/t12?,13?,16-,17-,19+;/m0./s1
InChIKeyFKVCNENKXQMBDN-JMWQMHLGSA-N
XLogP1.37
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)C(=O)CN1C[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-[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?
The InChIKey is FKVCNENKXQMBDN-JMWQMHLGSA-N. The full InChI is InChI=1S/C20H27N3O3.C2HF3O2/c1-22(2)18(25)11-23-9-16-14-5-3-4-6-15(14)19(17(16)10-23)21-20(26)12-7-13(24)8-12;3-2(4,5)1(6)7/h3-6,12-13,16-17,19,24H,7-11H2,1-2H3,(H,21,26);(H,6,7)/t12?,13?,16-,17-,19+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 471.48 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155867222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).