[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[4-(trifluoromethyl)phenyl]methanone

C16H19F3N2O — CID 118759364

IUPAC[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CC[C@@H]2NCCC[C@@H]2C1
InChIInChI=1S/C16H19F3N2O/c17-16(18,19)13-5-3-11(4-6-13)15(22)21-9-7-14-12(10-21)2-1-8-20-14/h3-6,12,14,20H,1-2,7-10H2/t12-,14+/m1/s1
InChIKeyTVJQINHTDNIMFU-OCCSQVGLSA-N
MW312.33 g/mol
LogP2.92
Rot. Bonds1

About [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[4-(trifluoromethyl)phenyl]methanone

[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 118759364) has the molecular formula C16H19F3N2O and a molecular weight of 312.33 g/mol. Its IUPAC name is [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID118759364
Molecular FormulaC16H19F3N2O
Molecular Weight312.33 g/mol
Exact Mass312.14
IUPAC Name[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CC[C@@H]2NCCC[C@@H]2C1
InChIInChI=1S/C16H19F3N2O/c17-16(18,19)13-5-3-11(4-6-13)15(22)21-9-7-14-12(10-21)2-1-8-20-14/h3-6,12,14,20H,1-2,7-10H2/t12-,14+/m1/s1
InChIKeyTVJQINHTDNIMFU-OCCSQVGLSA-N
XLogP2.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[4-(trifluoromethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 118759364) is [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CC[C@@H]2NCCC[C@@H]2C1.
What is the InChIKey of [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is TVJQINHTDNIMFU-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H19F3N2O/c17-16(18,19)13-5-3-11(4-6-13)15(22)21-9-7-14-12(10-21)2-1-8-20-14/h3-6,12,14,20H,1-2,7-10H2/t12-,14+/m1/s1.
What are the key properties of [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 312.33 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 118759364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).