(3aS,6aS)-2-ethyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid

C26H37F3N4O5 — CID 155857871

IUPAC(3aS,6aS)-2-ethyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCCN1C[C@H]2C3(CCN(C(=O)NCc4cccc(OC)c4)CC3)CC[C@@]2(C(=O)NC)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H36N4O3.C2HF3O2/c1-4-27-16-20-23(8-9-24(20,17-27)21(29)25-2)10-12-28(13-11-23)22(30)26-15-18-6-5-7-19(14-18)31-3;3-2(4,5)1(6)7/h5-7,14,20H,4,8-13,15-17H2,1-3H3,(H,25,29)(H,26,30);(H,6,7)/t20-,24+;/m0./s1
InChIKeyDFADJWFLLAPEGJ-CELUQASASA-N
MW542.60 g/mol
LogP3.10
Rot. Bonds5

About (3aS,6aS)-2-ethyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid

(3aS,6aS)-2-ethyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155857871) has the molecular formula C26H37F3N4O5 and a molecular weight of 542.60 g/mol. Its IUPAC name is (3aS,6aS)-2-ethyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-ethyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid
PubChem CID155857871
Molecular FormulaC26H37F3N4O5
Molecular Weight542.60 g/mol
Exact Mass542.27
IUPAC Name(3aS,6aS)-2-ethyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCCN1C[C@H]2C3(CCN(C(=O)NCc4cccc(OC)c4)CC3)CC[C@@]2(C(=O)NC)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H36N4O3.C2HF3O2/c1-4-27-16-20-23(8-9-24(20,17-27)21(29)25-2)10-12-28(13-11-23)22(30)26-15-18-6-5-7-19(14-18)31-3;3-2(4,5)1(6)7/h5-7,14,20H,4,8-13,15-17H2,1-3H3,(H,25,29)(H,26,30);(H,6,7)/t20-,24+;/m0./s1
InChIKeyDFADJWFLLAPEGJ-CELUQASASA-N
XLogP3.10
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.60
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-2-ethyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-ethyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aS)-2-ethyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid (CID 155857871) is (3aS,6aS)-2-ethyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aS)-2-ethyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aS)-2-ethyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid is CCN1C[C@H]2C3(CCN(C(=O)NCc4cccc(OC)c4)CC3)CC[C@@]2(C(=O)NC)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aS)-2-ethyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DFADJWFLLAPEGJ-CELUQASASA-N. The full InChI is InChI=1S/C24H36N4O3.C2HF3O2/c1-4-27-16-20-23(8-9-24(20,17-27)21(29)25-2)10-12-28(13-11-23)22(30)26-15-18-6-5-7-19(14-18)31-3;3-2(4,5)1(6)7/h5-7,14,20H,4,8-13,15-17H2,1-3H3,(H,25,29)(H,26,30);(H,6,7)/t20-,24+;/m0./s1.
What are the key properties of (3aS,6aS)-2-ethyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid?
(3aS,6aS)-2-ethyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 542.60 g/mol, XLogP of 3.10, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-ethyl-1-N'-[(3-methoxyphenyl)methyl]-3a-N-methylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).