(4aR,8aR)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol

C16H20F4N2O — CID 133120249

IUPAC(4aR,8aR)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
SMILESO[C@@]12CCNC[C@@H]1CN(Cc1cc(F)cc(C(F)(F)F)c1)CC2
InChIInChI=1S/C16H20F4N2O/c17-14-6-11(5-12(7-14)16(18,19)20)9-22-4-2-15(23)1-3-21-8-13(15)10-22/h5-7,13,21,23H,1-4,8-10H2/t13-,15-/m1/s1
InChIKeyJBBHQVRDDNHYRF-UKRRQHHQSA-N
MW332.34 g/mol
LogP2.39
Rot. Bonds2

About (4aR,8aR)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol

(4aR,8aR)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol (PubChem CID 133120249) has the molecular formula C16H20F4N2O and a molecular weight of 332.34 g/mol. Its IUPAC name is (4aR,8aR)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol.

Molecular Properties

Compound Name(4aR,8aR)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
PubChem CID133120249
Molecular FormulaC16H20F4N2O
Molecular Weight332.34 g/mol
Exact Mass332.15
IUPAC Name(4aR,8aR)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
SMILESO[C@@]12CCNC[C@@H]1CN(Cc1cc(F)cc(C(F)(F)F)c1)CC2
InChIInChI=1S/C16H20F4N2O/c17-14-6-11(5-12(7-14)16(18,19)20)9-22-4-2-15(23)1-3-21-8-13(15)10-22/h5-7,13,21,23H,1-4,8-10H2/t13-,15-/m1/s1
InChIKeyJBBHQVRDDNHYRF-UKRRQHHQSA-N
XLogP2.39
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 118088070
(4aS,8aS)-7-[[4-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
CID 72935171
[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120780785
(4aS,8aS)-7-[(3,5-difluorophenyl)methyl]-4a-hydroxy-N,N-dimethyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridine-2-sulfonamide
CID 133112687
4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine-2-carboxylic acid
CID 115351310
4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine
CID 178059830
1-[(4aR,8aR)-7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 72864299
[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methanamine
CID 114393433
1-[(4aR,8aR)-7-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 72940740
[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-3-yl]methanamine
CID 114960042
(4aS,8aS)-7-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol
CID 72878234
1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridin-3-ylpiperazine
CID 120768312

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The IUPAC name of (4aR,8aR)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol (CID 133120249) is (4aR,8aR)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol.
What is the SMILES notation for (4aR,8aR)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The canonical SMILES for (4aR,8aR)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol is O[C@@]12CCNC[C@@H]1CN(Cc1cc(F)cc(C(F)(F)F)c1)CC2.
What is the InChIKey of (4aR,8aR)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
The InChIKey is JBBHQVRDDNHYRF-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H20F4N2O/c17-14-6-11(5-12(7-14)16(18,19)20)9-22-4-2-15(23)1-3-21-8-13(15)10-22/h5-7,13,21,23H,1-4,8-10H2/t13-,15-/m1/s1.
What are the key properties of (4aR,8aR)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol?
(4aR,8aR)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol has a molecular weight of 332.34 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-7-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1,2,3,4,5,6,8,8a-octahydro-2,7-naphthyridin-4a-ol is sourced from PubChem (CID 133120249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).