N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]butanamide

C28H21F3N4O2 — CID 155249735

IUPACN-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]butanamide
SMILESCCCC(=O)Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C28H21F3N4O2/c1-2-4-25(36)34-24-11-8-18(15-33-24)17-7-10-23-22(13-17)27-19(16-32-23)9-12-26(37)35(27)21-6-3-5-20(14-21)28(29,30)31/h3,5-16H,2,4H2,1H3,(H,33,34,36)
InChIKeyCNCOHIJZFQGVPT-UHFFFAOYSA-N
MW502.50 g/mol
LogP6.36
Rot. Bonds5

About N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]butanamide

N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]butanamide (PubChem CID 155249735) has the molecular formula C28H21F3N4O2 and a molecular weight of 502.50 g/mol. Its IUPAC name is N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]butanamide.

Molecular Properties

Compound NameN-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]butanamide
PubChem CID155249735
Molecular FormulaC28H21F3N4O2
Molecular Weight502.50 g/mol
Exact Mass502.16
IUPAC NameN-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]butanamide
SMILESCCCC(=O)Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C28H21F3N4O2/c1-2-4-25(36)34-24-11-8-18(15-33-24)17-7-10-23-22(13-17)27-19(16-32-23)9-12-26(37)35(27)21-6-3-5-20(14-21)28(29,30)31/h3,5-16H,2,4H2,1H3,(H,33,34,36)
InChIKeyCNCOHIJZFQGVPT-UHFFFAOYSA-N
XLogP6.36
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.50
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]butanamide?
The IUPAC name of N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]butanamide (CID 155249735) is N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]butanamide.
What is the SMILES notation for N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]butanamide?
The canonical SMILES for N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]butanamide is CCCC(=O)Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1.
What is the InChIKey of N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]butanamide?
The InChIKey is CNCOHIJZFQGVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O2/c1-2-4-25(36)34-24-11-8-18(15-33-24)17-7-10-23-22(13-17)27-19(16-32-23)9-12-26(37)35(27)21-6-3-5-20(14-21)28(29,30)31/h3,5-16H,2,4H2,1H3,(H,33,34,36).
What are the key properties of N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]butanamide?
N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]butanamide has a molecular weight of 502.50 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]butanamide is sourced from PubChem (CID 155249735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).