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

C25H27F3N2O3 — CID 133123584

IUPACmethyl 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
SMILESCOC(=O)c1ccc(CN2CC[C@@H]3[C@@H](CCC(=O)N3Cc3cccc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C25H27F3N2O3/c1-33-24(32)19-7-5-17(6-8-19)14-29-12-11-22-20(16-29)9-10-23(31)30(22)15-18-3-2-4-21(13-18)25(26,27)28/h2-8,13,20,22H,9-12,14-16H2,1H3/t20-,22+/m0/s1
InChIKeyFHAPJGUZXGZTLU-RBBKRZOGSA-N
MW460.50 g/mol
LogP4.51
Rot. Bonds5

About 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

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 (PubChem CID 133123584) has the molecular formula C25H27F3N2O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID133123584
Molecular FormulaC25H27F3N2O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(CN2CC[C@@H]3[C@@H](CCC(=O)N3Cc3cccc(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C25H27F3N2O3/c1-33-24(32)19-7-5-17(6-8-19)14-29-12-11-22-20(16-29)9-10-23(31)30(22)15-18-3-2-4-21(13-18)25(26,27)28/h2-8,13,20,22H,9-12,14-16H2,1H3/t20-,22+/m0/s1
InChIKeyFHAPJGUZXGZTLU-RBBKRZOGSA-N
XLogP4.51
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

(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
(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
methyl 4-[[4-[(1S)-1-[methyl(propanoyl)amino]-2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]benzoate
CID 125155183
4-[[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]methyl]benzoic acid
CID 167874854
(4aR,8aS)-6-[3-(4-fluorophenyl)benzoyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42501142
(3aS,9aR)-1-(1-methylpyrazole-4-carbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110136582
methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
CID 112730539
(4aR,8aS)-6-[(4-ethylphenyl)methyl]-1-(3-hydroxypropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26400837

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(CN2CC[C@@H]3[C@@H](CCC(=O)N3Cc3cccc(C(F)(F)F)c3)C2)cc1.
What is the InChIKey of 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?
The InChIKey is FHAPJGUZXGZTLU-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H27F3N2O3/c1-33-24(32)19-7-5-17(6-8-19)14-29-12-11-22-20(16-29)9-10-23(31)30(22)15-18-3-2-4-21(13-18)25(26,27)28/h2-8,13,20,22H,9-12,14-16H2,1H3/t20-,22+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 460.50 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133123584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).