N-(5,5,5-trifluoropentyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide

C13H21F3N2O — CID 102893506

IUPACN-(5,5,5-trifluoropentyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESO=C(NCCCCC(F)(F)F)C1NCC2CCCC21
InChIInChI=1S/C13H21F3N2O/c14-13(15,16)6-1-2-7-17-12(19)11-10-5-3-4-9(10)8-18-11/h9-11,18H,1-8H2,(H,17,19)
InChIKeyXSTUUDDOLPBPOI-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.22
Rot. Bonds5

About N-(5,5,5-trifluoropentyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide

N-(5,5,5-trifluoropentyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 102893506) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is N-(5,5,5-trifluoropentyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(5,5,5-trifluoropentyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
PubChem CID102893506
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC NameN-(5,5,5-trifluoropentyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESO=C(NCCCCC(F)(F)F)C1NCC2CCCC21
InChIInChI=1S/C13H21F3N2O/c14-13(15,16)6-1-2-7-17-12(19)11-10-5-3-4-9(10)8-18-11/h9-11,18H,1-8H2,(H,17,19)
InChIKeyXSTUUDDOLPBPOI-UHFFFAOYSA-N
XLogP2.22
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5,5,5-trifluoropentyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of N-(5,5,5-trifluoropentyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (CID 102893506) is N-(5,5,5-trifluoropentyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for N-(5,5,5-trifluoropentyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for N-(5,5,5-trifluoropentyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is O=C(NCCCCC(F)(F)F)C1NCC2CCCC21.
What is the InChIKey of N-(5,5,5-trifluoropentyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is XSTUUDDOLPBPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c14-13(15,16)6-1-2-7-17-12(19)11-10-5-3-4-9(10)8-18-11/h9-11,18H,1-8H2,(H,17,19).
What are the key properties of N-(5,5,5-trifluoropentyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
N-(5,5,5-trifluoropentyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 278.32 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5,5-trifluoropentyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 102893506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).