(4aR,8aS)-6-[(4-phenylmethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C30H31F3N2O2 — CID 26353029

IUPAC(4aR,8aS)-6-[(4-phenylmethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CN(Cc3ccc(OCc4ccccc4)cc3)CC[C@@H]2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H31F3N2O2/c31-30(32,33)26-8-4-7-24(17-26)19-35-28-15-16-34(20-25(28)11-14-29(35)36)18-22-9-12-27(13-10-22)37-21-23-5-2-1-3-6-23/h1-10,12-13,17,25,28H,11,14-16,18-21H2/t25-,28+/m1/s1
InChIKeyYXGPSCYFUZQEFC-NAKRPHOHSA-N
MW508.58 g/mol
LogP6.30
Rot. Bonds7

About (4aR,8aS)-6-[(4-phenylmethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-6-[(4-phenylmethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 26353029) has the molecular formula C30H31F3N2O2 and a molecular weight of 508.58 g/mol. Its IUPAC name is (4aR,8aS)-6-[(4-phenylmethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[(4-phenylmethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID26353029
Molecular FormulaC30H31F3N2O2
Molecular Weight508.58 g/mol
Exact Mass508.23
IUPAC Name(4aR,8aS)-6-[(4-phenylmethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CN(Cc3ccc(OCc4ccccc4)cc3)CC[C@@H]2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H31F3N2O2/c31-30(32,33)26-8-4-7-24(17-26)19-35-28-15-16-34(20-25(28)11-14-29(35)36)18-22-9-12-27(13-10-22)37-21-23-5-2-1-3-6-23/h1-10,12-13,17,25,28H,11,14-16,18-21H2/t25-,28+/m1/s1
InChIKeyYXGPSCYFUZQEFC-NAKRPHOHSA-N
XLogP6.30
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-6-[(4-phenylmethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Related Compounds

(4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[(4-phenylmethoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26347718
methyl 4-[[(4aS,8aR)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-6-yl]methyl]benzoate
CID 133123584
(4aS,8aR)-6-[(3-methylphenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133115959
(4aS,8aR)-6-[(2,4-dimethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133130200
(4aR,8aS)-6-[(2,4-dimethylphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42237410
(4aR,8aS)-6-cyclopentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26349599
(4aS,8aR)-6-[(2,5-dimethylphenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133134453
(3S)-N-methyl-1-[[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-3-carboxamide
CID 176929976
(4aR,8aS)-6-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56853471
(4aR,8aS)-6-[(4-fluorophenyl)methyl]-1-(pyridin-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 29208188
(4aS,8aR)-1-(2-methoxyethyl)-6-[(4-methoxyphenyl)methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 133136774
(4aR,8aS)-6-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26275514

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[(4-phenylmethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-6-[(4-phenylmethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 26353029) is (4aR,8aS)-6-[(4-phenylmethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-6-[(4-phenylmethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-6-[(4-phenylmethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C1CC[C@@H]2CN(Cc3ccc(OCc4ccccc4)cc3)CC[C@@H]2N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (4aR,8aS)-6-[(4-phenylmethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is YXGPSCYFUZQEFC-NAKRPHOHSA-N. The full InChI is InChI=1S/C30H31F3N2O2/c31-30(32,33)26-8-4-7-24(17-26)19-35-28-15-16-34(20-25(28)11-14-29(35)36)18-22-9-12-27(13-10-22)37-21-23-5-2-1-3-6-23/h1-10,12-13,17,25,28H,11,14-16,18-21H2/t25-,28+/m1/s1.
What are the key properties of (4aR,8aS)-6-[(4-phenylmethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-6-[(4-phenylmethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 508.58 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[(4-phenylmethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 26353029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).