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

C18H22F4N2O2 — CID 72940740

IUPAC1-[(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
SMILESCC(=O)N1CC[C@]2(O)CCN(Cc3ccc(C(F)(F)F)c(F)c3)C[C@@H]2C1
InChIInChI=1S/C18H22F4N2O2/c1-12(25)24-7-5-17(26)4-6-23(10-14(17)11-24)9-13-2-3-15(16(19)8-13)18(20,21)22/h2-3,8,14,26H,4-7,9-11H2,1H3/t14-,17-/m1/s1
InChIKeyKBNYZPHMJVFFCY-RHSMWYFYSA-N
MW374.38 g/mol
LogP2.65
Rot. Bonds2

About 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

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 (PubChem CID 72940740) has the molecular formula C18H22F4N2O2 and a molecular weight of 374.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID72940740
Molecular FormulaC18H22F4N2O2
Molecular Weight374.38 g/mol
Exact Mass374.16
IUPAC Name1-[(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
SMILESCC(=O)N1CC[C@]2(O)CCN(Cc3ccc(C(F)(F)F)c(F)c3)C[C@@H]2C1
InChIInChI=1S/C18H22F4N2O2/c1-12(25)24-7-5-17(26)4-6-23(10-14(17)11-24)9-13-2-3-15(16(19)8-13)18(20,21)22/h2-3,8,14,26H,4-7,9-11H2,1H3/t14-,17-/m1/s1
InChIKeyKBNYZPHMJVFFCY-RHSMWYFYSA-N
XLogP2.65
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CC[C@]2(O)CCN(Cc3ccc(C(F)(F)F)c(F)c3)C[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is KBNYZPHMJVFFCY-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H22F4N2O2/c1-12(25)24-7-5-17(26)4-6-23(10-14(17)11-24)9-13-2-3-15(16(19)8-13)18(20,21)22/h2-3,8,14,26H,4-7,9-11H2,1H3/t14-,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 374.38 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72940740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).