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

C17H20F4N2O2 — CID 56914088

IUPAC(4aS,8aR)-6-[[4-fluoro-3-(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(F)c(C(F)(F)F)c1)C2
InChIInChI=1S/C17H20F4N2O2/c18-13-3-2-11(8-12(13)17(19,20)21)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
InChIKeyOVQGRIPZDWUINW-ZBFHGGJFSA-N
MW360.35 g/mol
LogP2.87
Rot. Bonds3

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

(4aS,8aR)-6-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (PubChem CID 56914088) has the molecular formula C17H20F4N2O2 and a molecular weight of 360.35 g/mol. Its IUPAC name is (4aS,8aR)-6-[[4-fluoro-3-(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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
PubChem CID56914088
Molecular FormulaC17H20F4N2O2
Molecular Weight360.35 g/mol
Exact Mass360.15
IUPAC Name(4aS,8aR)-6-[[4-fluoro-3-(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(F)c(C(F)(F)F)c1)C2
InChIInChI=1S/C17H20F4N2O2/c18-13-3-2-11(8-12(13)17(19,20)21)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
InChIKeyOVQGRIPZDWUINW-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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid with MolForge

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Related Compounds

(3S,5S)-5-(cyclopropylcarbamoyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 56875122
(4aS*,8aR*)-6-[3-(2,4-difluorophenyl)propanoyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56899768
(4aS*,8aR*)-6-(2-chloro-6-fluoro-3-methylbenzyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56905795
1-[(2,4-Difluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3396260
1-[(2-Fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3519109
1-[(4-Fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4672399
1-[(3-Fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 4982772
(4aS,8aR)-6-benzyl-2,2-dideuterio-3,8,8-trimethyl-1,3,4a,5,7,8a-hexahydro-1,6-naphthyridin-1-ium-4-one;2,2,2-trifluoroacetate
CID 11811503
(4aS*,8aR*)-6-(2,3-difluorobenzoyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56884405
(4aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
CID 56884461
(4aS*,8aR*)-6-[2-fluoro-4-(trifluoromethyl)benzyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid
CID 56887128
(4aS,8aR)-6-[(2,4-difluorophenyl)methyl]-1-methyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
CID 56891641

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[[4-fluoro-3-(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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid (CID 56914088) is (4aS,8aR)-6-[[4-fluoro-3-(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-[[4-fluoro-3-(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-[[4-fluoro-3-(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(F)c(C(F)(F)F)c1)C2.
What is the InChIKey of (4aS,8aR)-6-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
The InChIKey is OVQGRIPZDWUINW-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H20F4N2O2/c18-13-3-2-11(8-12(13)17(19,20)21)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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid?
(4aS,8aR)-6-[[4-fluoro-3-(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-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid is sourced from PubChem (CID 56914088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).