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

C31H19F3N4O3 — CID 155249560

IUPACphenyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate
SMILESO=C(Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1)Oc1ccccc1
InChIInChI=1S/C31H19F3N4O3/c32-31(33,34)22-5-4-6-23(16-22)38-28(39)14-11-21-18-35-26-12-9-19(15-25(26)29(21)38)20-10-13-27(36-17-20)37-30(40)41-24-7-2-1-3-8-24/h1-18H,(H,36,37,40)
InChIKeyHSPOBNIDGDLEAV-UHFFFAOYSA-N
MW552.51 g/mol
LogP7.23
Rot. Bonds4

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

phenyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate (PubChem CID 155249560) has the molecular formula C31H19F3N4O3 and a molecular weight of 552.51 g/mol. Its IUPAC name is phenyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namephenyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate
PubChem CID155249560
Molecular FormulaC31H19F3N4O3
Molecular Weight552.51 g/mol
Exact Mass552.14
IUPAC Namephenyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate
SMILESO=C(Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1)Oc1ccccc1
InChIInChI=1S/C31H19F3N4O3/c32-31(33,34)22-5-4-6-23(16-22)38-28(39)14-11-21-18-35-26-12-9-19(15-25(26)29(21)38)20-10-13-27(36-17-20)37-30(40)41-24-7-2-1-3-8-24/h1-18H,(H,36,37,40)
InChIKeyHSPOBNIDGDLEAV-UHFFFAOYSA-N
XLogP7.23
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.51
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 phenyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate?
The IUPAC name of phenyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate (CID 155249560) is phenyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for phenyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate?
The canonical SMILES for phenyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate is O=C(Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1)Oc1ccccc1.
What is the InChIKey of phenyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate?
The InChIKey is HSPOBNIDGDLEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19F3N4O3/c32-31(33,34)22-5-4-6-23(16-22)38-28(39)14-11-21-18-35-26-12-9-19(15-25(26)29(21)38)20-10-13-27(36-17-20)37-30(40)41-24-7-2-1-3-8-24/h1-18H,(H,36,37,40).
What are the key properties of phenyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate?
phenyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate has a molecular weight of 552.51 g/mol, XLogP of 7.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 155249560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).