N-[4-[[7-[4-(dimethylamino)butanoyl]-6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl]amino]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide

C32H27F4N5O3 — CID 58168238

IUPACN-[4-[[7-[4-(dimethylamino)butanoyl]-6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl]amino]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESCN(C)CCCC(=O)c1cccc2c1c(=O)[nH]c1nccc(Nc3ccc(NC(=O)c4ccc(F)cc4C(F)(F)F)cc3)c12
InChIInChI=1S/C32H27F4N5O3/c1-41(2)16-4-7-26(42)22-5-3-6-23-27(22)31(44)40-29-28(23)25(14-15-37-29)38-19-9-11-20(12-10-19)39-30(43)21-13-8-18(33)17-24(21)32(34,35)36/h3,5-6,8-15,17H,4,7,16H2,1-2H3,(H,39,43)(H2,37,38,40,44)
InChIKeyBTIPLRVUODIILA-UHFFFAOYSA-N
MW605.59 g/mol
LogP6.75
Rot. Bonds9

About N-[4-[[7-[4-(dimethylamino)butanoyl]-6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl]amino]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide

N-[4-[[7-[4-(dimethylamino)butanoyl]-6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl]amino]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 58168238) has the molecular formula C32H27F4N5O3 and a molecular weight of 605.59 g/mol. Its IUPAC name is N-[4-[[7-[4-(dimethylamino)butanoyl]-6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl]amino]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[[7-[4-(dimethylamino)butanoyl]-6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl]amino]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
PubChem CID58168238
Molecular FormulaC32H27F4N5O3
Molecular Weight605.59 g/mol
Exact Mass605.21
IUPAC NameN-[4-[[7-[4-(dimethylamino)butanoyl]-6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl]amino]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESCN(C)CCCC(=O)c1cccc2c1c(=O)[nH]c1nccc(Nc3ccc(NC(=O)c4ccc(F)cc4C(F)(F)F)cc3)c12
InChIInChI=1S/C32H27F4N5O3/c1-41(2)16-4-7-26(42)22-5-3-6-23-27(22)31(44)40-29-28(23)25(14-15-37-29)38-19-9-11-20(12-10-19)39-30(43)21-13-8-18(33)17-24(21)32(34,35)36/h3,5-6,8-15,17H,4,7,16H2,1-2H3,(H,39,43)(H2,37,38,40,44)
InChIKeyBTIPLRVUODIILA-UHFFFAOYSA-N
XLogP6.75
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.59
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[[7-[4-(dimethylamino)butanoyl]-6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl]amino]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[[7-[4-(dimethylamino)butanoyl]-6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl]amino]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[[7-[4-(dimethylamino)butanoyl]-6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl]amino]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide (CID 58168238) is N-[4-[[7-[4-(dimethylamino)butanoyl]-6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl]amino]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[[7-[4-(dimethylamino)butanoyl]-6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl]amino]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[[7-[4-(dimethylamino)butanoyl]-6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl]amino]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide is CN(C)CCCC(=O)c1cccc2c1c(=O)[nH]c1nccc(Nc3ccc(NC(=O)c4ccc(F)cc4C(F)(F)F)cc3)c12.
What is the InChIKey of N-[4-[[7-[4-(dimethylamino)butanoyl]-6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl]amino]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
The InChIKey is BTIPLRVUODIILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F4N5O3/c1-41(2)16-4-7-26(42)22-5-3-6-23-27(22)31(44)40-29-28(23)25(14-15-37-29)38-19-9-11-20(12-10-19)39-30(43)21-13-8-18(33)17-24(21)32(34,35)36/h3,5-6,8-15,17H,4,7,16H2,1-2H3,(H,39,43)(H2,37,38,40,44).
What are the key properties of N-[4-[[7-[4-(dimethylamino)butanoyl]-6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl]amino]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide?
N-[4-[[7-[4-(dimethylamino)butanoyl]-6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl]amino]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide has a molecular weight of 605.59 g/mol, XLogP of 6.75, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[7-[4-(dimethylamino)butanoyl]-6-oxo-5H-benzo[c][1,8]naphthyridin-1-yl]amino]phenyl]-4-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 58168238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).