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

C12H19F3N2O — CID 102893504

IUPACN-(4,4,4-trifluorobutyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESO=C(NCCCC(F)(F)F)C1NCC2CCCC21
InChIInChI=1S/C12H19F3N2O/c13-12(14,15)5-2-6-16-11(18)10-9-4-1-3-8(9)7-17-10/h8-10,17H,1-7H2,(H,16,18)
InChIKeyGXNFSAAWXTVTAK-UHFFFAOYSA-N
MW264.29 g/mol
LogP1.83
Rot. Bonds4

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

N-(4,4,4-trifluorobutyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (PubChem CID 102893504) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
PubChem CID102893504
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC NameN-(4,4,4-trifluorobutyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
SMILESO=C(NCCCC(F)(F)F)C1NCC2CCCC21
InChIInChI=1S/C12H19F3N2O/c13-12(14,15)5-2-6-16-11(18)10-9-4-1-3-8(9)7-17-10/h8-10,17H,1-7H2,(H,16,18)
InChIKeyGXNFSAAWXTVTAK-UHFFFAOYSA-N
XLogP1.83
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.83
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-(4,4,4-trifluorobutyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The IUPAC name of N-(4,4,4-trifluorobutyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide (CID 102893504) is N-(4,4,4-trifluorobutyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide.
What is the SMILES notation for N-(4,4,4-trifluorobutyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The canonical SMILES for N-(4,4,4-trifluorobutyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is O=C(NCCCC(F)(F)F)C1NCC2CCCC21.
What is the InChIKey of N-(4,4,4-trifluorobutyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
The InChIKey is GXNFSAAWXTVTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O/c13-12(14,15)5-2-6-16-11(18)10-9-4-1-3-8(9)7-17-10/h8-10,17H,1-7H2,(H,16,18).
What are the key properties of N-(4,4,4-trifluorobutyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide?
N-(4,4,4-trifluorobutyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 264.29 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluorobutyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 102893504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).