5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzamide

C14H18FN3O — CID 113336035

IUPAC5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzamide
SMILESNC(=O)c1cc(N2CC3CCCC3C2)c(F)cc1N
InChIInChI=1S/C14H18FN3O/c15-11-5-12(16)10(14(17)19)4-13(11)18-6-8-2-1-3-9(8)7-18/h4-5,8-9H,1-3,6-7,16H2,(H2,17,19)
InChIKeyZHOARIXYCKAVEZ-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.74
Rot. Bonds2

About 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzamide

5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzamide (PubChem CID 113336035) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzamide.

Molecular Properties

Compound Name5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzamide
PubChem CID113336035
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzamide
SMILESNC(=O)c1cc(N2CC3CCCC3C2)c(F)cc1N
InChIInChI=1S/C14H18FN3O/c15-11-5-12(16)10(14(17)19)4-13(11)18-6-8-2-1-3-9(8)7-18/h4-5,8-9H,1-3,6-7,16H2,(H2,17,19)
InChIKeyZHOARIXYCKAVEZ-UHFFFAOYSA-N
XLogP1.74
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzamide?
The IUPAC name of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzamide (CID 113336035) is 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzamide.
What is the SMILES notation for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzamide?
The canonical SMILES for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzamide is NC(=O)c1cc(N2CC3CCCC3C2)c(F)cc1N.
What is the InChIKey of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzamide?
The InChIKey is ZHOARIXYCKAVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O/c15-11-5-12(16)10(14(17)19)4-13(11)18-6-8-2-1-3-9(8)7-18/h4-5,8-9H,1-3,6-7,16H2,(H2,17,19).
What are the key properties of 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzamide?
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzamide has a molecular weight of 263.32 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-4-fluorobenzamide is sourced from PubChem (CID 113336035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).