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

C21H27F3N2O — CID 26349599

IUPAC(4aR,8aS)-6-cyclopentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CN(C3CCCC3)CC[C@@H]2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H27F3N2O/c22-21(23,24)17-5-3-4-15(12-17)13-26-19-10-11-25(18-6-1-2-7-18)14-16(19)8-9-20(26)27/h3-5,12,16,18-19H,1-2,6-11,13-14H2/t16-,19+/m1/s1
InChIKeyYSTTWQYIFXKALG-APWZRJJASA-N
MW380.45 g/mol
LogP4.46
Rot. Bonds3

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

(4aR,8aS)-6-cyclopentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 26349599) has the molecular formula C21H27F3N2O and a molecular weight of 380.45 g/mol. Its IUPAC name is (4aR,8aS)-6-cyclopentyl-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-cyclopentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID26349599
Molecular FormulaC21H27F3N2O
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Name(4aR,8aS)-6-cyclopentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C1CC[C@@H]2CN(C3CCCC3)CC[C@@H]2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H27F3N2O/c22-21(23,24)17-5-3-4-15(12-17)13-26-19-10-11-25(18-6-1-2-7-18)14-16(19)8-9-20(26)27/h3-5,12,16,18-19H,1-2,6-11,13-14H2/t16-,19+/m1/s1
InChIKeyYSTTWQYIFXKALG-APWZRJJASA-N
XLogP4.46
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,8aS)-6-cyclopentyl-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)-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
(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-[(4-phenylmethoxyphenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 26353029
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
4-cyclobutyl-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 138739814
(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
[(3R,4aS,8aR)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydroquinolin-3-yl]urea
CID 177164679
(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
(5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 42593464
(3aS,6aS)-4-[(2,3-difluorophenyl)methyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685696
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-cyclopentyl-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-cyclopentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 26349599) is (4aR,8aS)-6-cyclopentyl-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-cyclopentyl-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-cyclopentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C1CC[C@@H]2CN(C3CCCC3)CC[C@@H]2N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (4aR,8aS)-6-cyclopentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is YSTTWQYIFXKALG-APWZRJJASA-N. The full InChI is InChI=1S/C21H27F3N2O/c22-21(23,24)17-5-3-4-15(12-17)13-26-19-10-11-25(18-6-1-2-7-18)14-16(19)8-9-20(26)27/h3-5,12,16,18-19H,1-2,6-11,13-14H2/t16-,19+/m1/s1.
What are the key properties of (4aR,8aS)-6-cyclopentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-6-cyclopentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 380.45 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-cyclopentyl-1-[[3-(trifluoromethyl)phenyl]methyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 26349599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).