(4aS,6R,8aS)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenyl-2,3,4,4a,5,8a-hexahydro-1H-1,7-naphthyridine

C24H24F6N2O — CID 101252838

IUPAC(4aS,6R,8aS)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenyl-2,3,4,4a,5,8a-hexahydro-1H-1,7-naphthyridine
SMILESFC(F)(F)c1cc(COC[C@]2(c3ccccc3)C[C@@H]3CCCN[C@@H]3C=N2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H24F6N2O/c25-23(26,27)19-9-16(10-20(11-19)24(28,29)30)14-33-15-22(18-6-2-1-3-7-18)12-17-5-4-8-31-21(17)13-32-22/h1-3,6-7,9-11,13,17,21,31H,4-5,8,12,14-15H2/t17-,21+,22-/m0/s1
InChIKeyQBKDIEKHJNANJB-WTOYTKOKSA-N
MW470.46 g/mol
LogP5.98
Rot. Bonds5

About (4aS,6R,8aS)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenyl-2,3,4,4a,5,8a-hexahydro-1H-1,7-naphthyridine

(4aS,6R,8aS)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenyl-2,3,4,4a,5,8a-hexahydro-1H-1,7-naphthyridine (PubChem CID 101252838) has the molecular formula C24H24F6N2O and a molecular weight of 470.46 g/mol. Its IUPAC name is (4aS,6R,8aS)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenyl-2,3,4,4a,5,8a-hexahydro-1H-1,7-naphthyridine.

Molecular Properties

Compound Name(4aS,6R,8aS)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenyl-2,3,4,4a,5,8a-hexahydro-1H-1,7-naphthyridine
PubChem CID101252838
Molecular FormulaC24H24F6N2O
Molecular Weight470.46 g/mol
Exact Mass470.18
IUPAC Name(4aS,6R,8aS)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenyl-2,3,4,4a,5,8a-hexahydro-1H-1,7-naphthyridine
SMILESFC(F)(F)c1cc(COC[C@]2(c3ccccc3)C[C@@H]3CCCN[C@@H]3C=N2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H24F6N2O/c25-23(26,27)19-9-16(10-20(11-19)24(28,29)30)14-33-15-22(18-6-2-1-3-7-18)12-17-5-4-8-31-21(17)13-32-22/h1-3,6-7,9-11,13,17,21,31H,4-5,8,12,14-15H2/t17-,21+,22-/m0/s1
InChIKeyQBKDIEKHJNANJB-WTOYTKOKSA-N
XLogP5.98
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.46
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,6R,8aS)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenyl-2,3,4,4a,5,8a-hexahydro-1H-1,7-naphthyridine with MolForge

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Related Compounds

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(3S,5S)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-5-phenylpyrrolidin-3-amine
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(5R)-5-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-methyl-5-phenyl-2-propyl-4H-imidazole
CID 59904881
(2R,3R)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride
CID 11568371
(2S,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine;hydrochloride
CID 11957600
3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)aniline
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CID 22960792
2-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentyl]isoindole-1,3-dione
CID 58592529
4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylimidazolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of (4aS,6R,8aS)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenyl-2,3,4,4a,5,8a-hexahydro-1H-1,7-naphthyridine?
The IUPAC name of (4aS,6R,8aS)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenyl-2,3,4,4a,5,8a-hexahydro-1H-1,7-naphthyridine (CID 101252838) is (4aS,6R,8aS)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenyl-2,3,4,4a,5,8a-hexahydro-1H-1,7-naphthyridine.
What is the SMILES notation for (4aS,6R,8aS)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenyl-2,3,4,4a,5,8a-hexahydro-1H-1,7-naphthyridine?
The canonical SMILES for (4aS,6R,8aS)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenyl-2,3,4,4a,5,8a-hexahydro-1H-1,7-naphthyridine is FC(F)(F)c1cc(COC[C@]2(c3ccccc3)C[C@@H]3CCCN[C@@H]3C=N2)cc(C(F)(F)F)c1.
What is the InChIKey of (4aS,6R,8aS)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenyl-2,3,4,4a,5,8a-hexahydro-1H-1,7-naphthyridine?
The InChIKey is QBKDIEKHJNANJB-WTOYTKOKSA-N. The full InChI is InChI=1S/C24H24F6N2O/c25-23(26,27)19-9-16(10-20(11-19)24(28,29)30)14-33-15-22(18-6-2-1-3-7-18)12-17-5-4-8-31-21(17)13-32-22/h1-3,6-7,9-11,13,17,21,31H,4-5,8,12,14-15H2/t17-,21+,22-/m0/s1.
What are the key properties of (4aS,6R,8aS)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenyl-2,3,4,4a,5,8a-hexahydro-1H-1,7-naphthyridine?
(4aS,6R,8aS)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenyl-2,3,4,4a,5,8a-hexahydro-1H-1,7-naphthyridine has a molecular weight of 470.46 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,8aS)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-6-phenyl-2,3,4,4a,5,8a-hexahydro-1H-1,7-naphthyridine is sourced from PubChem (CID 101252838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).