(4aS,8aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid

C17H20F4N2O2 — CID 56887128

IUPAC(4aS,8aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESO=C(O)[C@]12CCCN[C@@H]1CCN(Cc1ccc(C(F)(F)F)cc1F)C2
InChIInChI=1S/C17H20F4N2O2/c18-13-8-12(17(19,20)21)3-2-11(13)9-23-7-4-14-16(10-23,15(24)25)5-1-6-22-14/h2-3,8,14,22H,1,4-7,9-10H2,(H,24,25)/t14-,16+/m1/s1
InChIKeyCUFVZOFQCYGTIK-ZBFHGGJFSA-N
MW360.35 g/mol
LogP2.87
Rot. Bonds3

About (4aS,8aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid

(4aS,8aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (PubChem CID 56887128) has the molecular formula C17H20F4N2O2 and a molecular weight of 360.35 g/mol. Its IUPAC name is (4aS,8aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aS,8aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
PubChem CID56887128
Molecular FormulaC17H20F4N2O2
Molecular Weight360.35 g/mol
Exact Mass360.15
IUPAC Name(4aS,8aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
SMILESO=C(O)[C@]12CCCN[C@@H]1CCN(Cc1ccc(C(F)(F)F)cc1F)C2
InChIInChI=1S/C17H20F4N2O2/c18-13-8-12(17(19,20)21)3-2-11(13)9-23-7-4-14-16(10-23,15(24)25)5-1-6-22-14/h2-3,8,14,22H,1,4-7,9-10H2,(H,24,25)/t14-,16+/m1/s1
InChIKeyCUFVZOFQCYGTIK-ZBFHGGJFSA-N
XLogP2.87
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The IUPAC name of (4aS,8aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (CID 56887128) is (4aS,8aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid.
What is the SMILES notation for (4aS,8aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The canonical SMILES for (4aS,8aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is O=C(O)[C@]12CCCN[C@@H]1CCN(Cc1ccc(C(F)(F)F)cc1F)C2.
What is the InChIKey of (4aS,8aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The InChIKey is CUFVZOFQCYGTIK-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H20F4N2O2/c18-13-8-12(17(19,20)21)3-2-11(13)9-23-7-4-14-16(10-23,15(24)25)5-1-6-22-14/h2-3,8,14,22H,1,4-7,9-10H2,(H,24,25)/t14-,16+/m1/s1.
What are the key properties of (4aS,8aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
(4aS,8aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid has a molecular weight of 360.35 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 56887128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).