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

C18H23F3N2O — CID 68573545

IUPAC3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)propanamide
SMILESO=C(CCC1CCC2CNCC12)N(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H23F3N2O/c19-18(20,21)23(12-13-4-2-1-3-5-13)17(24)9-8-14-6-7-15-10-22-11-16(14)15/h1-5,14-16,22H,6-12H2
InChIKeyUWKFJBMGQBAEET-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.56
Rot. Bonds5

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

3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)propanamide (PubChem CID 68573545) has the molecular formula C18H23F3N2O and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)propanamide.

Molecular Properties

Compound Name3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)propanamide
PubChem CID68573545
Molecular FormulaC18H23F3N2O
Molecular Weight340.39 g/mol
Exact Mass340.18
IUPAC Name3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)propanamide
SMILESO=C(CCC1CCC2CNCC12)N(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H23F3N2O/c19-18(20,21)23(12-13-4-2-1-3-5-13)17(24)9-8-14-6-7-15-10-22-11-16(14)15/h1-5,14-16,22H,6-12H2
InChIKeyUWKFJBMGQBAEET-UHFFFAOYSA-N
XLogP3.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.56
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 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)propanamide?
The IUPAC name of 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)propanamide (CID 68573545) is 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)propanamide.
What is the SMILES notation for 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)propanamide?
The canonical SMILES for 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)propanamide is O=C(CCC1CCC2CNCC12)N(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)propanamide?
The InChIKey is UWKFJBMGQBAEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O/c19-18(20,21)23(12-13-4-2-1-3-5-13)17(24)9-8-14-6-7-15-10-22-11-16(14)15/h1-5,14-16,22H,6-12H2.
What are the key properties of 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)propanamide?
3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)propanamide has a molecular weight of 340.39 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl)-N-benzyl-N-(trifluoromethyl)propanamide is sourced from PubChem (CID 68573545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).