4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile

C25H24F3N5O — CID 154584557

IUPAC4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)cc1C(F)(F)F
InChIInChI=1S/C25H24F3N5O/c26-25(27,28)21-13-18(5-4-17(21)14-29)33-10-8-32(9-11-33)15-16-3-6-19-22(12-16)31-24(34)20-2-1-7-30-23(19)20/h3-6,12-13,20H,1-2,7-11,15H2,(H,31,34)
InChIKeyQFTOPZNOPPXZBT-UHFFFAOYSA-N
MW467.50 g/mol
LogP4.05
Rot. Bonds3

About 4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 154584557) has the molecular formula C25H24F3N5O and a molecular weight of 467.50 g/mol. Its IUPAC name is 4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID154584557
Molecular FormulaC25H24F3N5O
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC Name4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)cc1C(F)(F)F
InChIInChI=1S/C25H24F3N5O/c26-25(27,28)21-13-18(5-4-17(21)14-29)33-10-8-32(9-11-33)15-16-3-6-19-22(12-16)31-24(34)20-2-1-7-30-23(19)20/h3-6,12-13,20H,1-2,7-11,15H2,(H,31,34)
InChIKeyQFTOPZNOPPXZBT-UHFFFAOYSA-N
XLogP4.05
TPSA71.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

US10464919, Example 59
CID 154584554
US10464919, Example 24
CID 154584519
US10464919, Example 27
CID 154584522
US10464919, Example 28
CID 154584523
US10464919, Example 29
CID 154584524
US10464919, Example 31
CID 154584526
US10464919, Example 32
CID 154584527
US10464919, Example 48
CID 154584543
US10464919, Example 49
CID 154584544
US10464919, Example 50
CID 154584545
US10464919, Example 55
CID 154584550
US10464919, Example 57
CID 154584552

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 154584557) is 4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCN(Cc3ccc4c(c3)NC(=O)C3CCCN=C43)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is QFTOPZNOPPXZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O/c26-25(27,28)21-13-18(5-4-17(21)14-29)33-10-8-32(9-11-33)15-16-3-6-19-22(12-16)31-24(34)20-2-1-7-30-23(19)20/h3-6,12-13,20H,1-2,7-11,15H2,(H,31,34).
What are the key properties of 4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 467.50 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-oxo-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-8-yl)methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 154584557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).