2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)acetamide

C17H21F3N2O — CID 67415435

IUPAC2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)acetamide
SMILESO=C(CC1CCC2CNCC21)N(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H21F3N2O/c18-17(19,20)22(11-12-4-2-1-3-5-12)16(23)8-13-6-7-14-9-21-10-15(13)14/h1-5,13-15,21H,6-11H2
InChIKeyZSOQGEPSAKTACJ-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.17
Rot. Bonds4

About 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)acetamide

2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)acetamide (PubChem CID 67415435) has the molecular formula C17H21F3N2O and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)acetamide.

Molecular Properties

Compound Name2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)acetamide
PubChem CID67415435
Molecular FormulaC17H21F3N2O
Molecular Weight326.36 g/mol
Exact Mass326.16
IUPAC Name2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)acetamide
SMILESO=C(CC1CCC2CNCC21)N(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H21F3N2O/c18-17(19,20)22(11-12-4-2-1-3-5-12)16(23)8-13-6-7-14-9-21-10-15(13)14/h1-5,13-15,21H,6-11H2
InChIKeyZSOQGEPSAKTACJ-UHFFFAOYSA-N
XLogP3.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)acetamide?
The IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)acetamide (CID 67415435) is 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)acetamide.
What is the SMILES notation for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)acetamide?
The canonical SMILES for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)acetamide is O=C(CC1CCC2CNCC21)N(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)acetamide?
The InChIKey is ZSOQGEPSAKTACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O/c18-17(19,20)22(11-12-4-2-1-3-5-12)16(23)8-13-6-7-14-9-21-10-15(13)14/h1-5,13-15,21H,6-11H2.
What are the key properties of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)acetamide?
2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)acetamide has a molecular weight of 326.36 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)acetamide is sourced from PubChem (CID 67415435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).