4-(dimethylamino)butyl N-[3-[[6-oxo-3-[3-(trifluoromethyl)anilino]pyridazin-1-yl]methyl]phenyl]carbamate

C25H28F3N5O3 — CID 71516496

IUPAC4-(dimethylamino)butyl N-[3-[[6-oxo-3-[3-(trifluoromethyl)anilino]pyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN(C)CCCCOC(=O)Nc1cccc(Cn2nc(Nc3cccc(C(F)(F)F)c3)ccc2=O)c1
InChIInChI=1S/C25H28F3N5O3/c1-32(2)13-3-4-14-36-24(35)30-20-9-5-7-18(15-20)17-33-23(34)12-11-22(31-33)29-21-10-6-8-19(16-21)25(26,27)28/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H,29,31)(H,30,35)
InChIKeyRXMNFINHJRVEIC-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.94
Rot. Bonds10

About 4-(dimethylamino)butyl N-[3-[[6-oxo-3-[3-(trifluoromethyl)anilino]pyridazin-1-yl]methyl]phenyl]carbamate

4-(dimethylamino)butyl N-[3-[[6-oxo-3-[3-(trifluoromethyl)anilino]pyridazin-1-yl]methyl]phenyl]carbamate (PubChem CID 71516496) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is 4-(dimethylamino)butyl N-[3-[[6-oxo-3-[3-(trifluoromethyl)anilino]pyridazin-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name4-(dimethylamino)butyl N-[3-[[6-oxo-3-[3-(trifluoromethyl)anilino]pyridazin-1-yl]methyl]phenyl]carbamate
PubChem CID71516496
Molecular FormulaC25H28F3N5O3
Molecular Weight503.53 g/mol
Exact Mass503.21
IUPAC Name4-(dimethylamino)butyl N-[3-[[6-oxo-3-[3-(trifluoromethyl)anilino]pyridazin-1-yl]methyl]phenyl]carbamate
SMILESCN(C)CCCCOC(=O)Nc1cccc(Cn2nc(Nc3cccc(C(F)(F)F)c3)ccc2=O)c1
InChIInChI=1S/C25H28F3N5O3/c1-32(2)13-3-4-14-36-24(35)30-20-9-5-7-18(15-20)17-33-23(34)12-11-22(31-33)29-21-10-6-8-19(16-21)25(26,27)28/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H,29,31)(H,30,35)
InChIKeyRXMNFINHJRVEIC-UHFFFAOYSA-N
XLogP4.94
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(dimethylamino)butyl N-[3-[[6-oxo-3-[3-(trifluoromethyl)anilino]pyridazin-1-yl]methyl]phenyl]carbamate 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 4-(dimethylamino)butyl N-[3-[[6-oxo-3-[3-(trifluoromethyl)anilino]pyridazin-1-yl]methyl]phenyl]carbamate?
The IUPAC name of 4-(dimethylamino)butyl N-[3-[[6-oxo-3-[3-(trifluoromethyl)anilino]pyridazin-1-yl]methyl]phenyl]carbamate (CID 71516496) is 4-(dimethylamino)butyl N-[3-[[6-oxo-3-[3-(trifluoromethyl)anilino]pyridazin-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 4-(dimethylamino)butyl N-[3-[[6-oxo-3-[3-(trifluoromethyl)anilino]pyridazin-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for 4-(dimethylamino)butyl N-[3-[[6-oxo-3-[3-(trifluoromethyl)anilino]pyridazin-1-yl]methyl]phenyl]carbamate is CN(C)CCCCOC(=O)Nc1cccc(Cn2nc(Nc3cccc(C(F)(F)F)c3)ccc2=O)c1.
What is the InChIKey of 4-(dimethylamino)butyl N-[3-[[6-oxo-3-[3-(trifluoromethyl)anilino]pyridazin-1-yl]methyl]phenyl]carbamate?
The InChIKey is RXMNFINHJRVEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3/c1-32(2)13-3-4-14-36-24(35)30-20-9-5-7-18(15-20)17-33-23(34)12-11-22(31-33)29-21-10-6-8-19(16-21)25(26,27)28/h5-12,15-16H,3-4,13-14,17H2,1-2H3,(H,29,31)(H,30,35).
What are the key properties of 4-(dimethylamino)butyl N-[3-[[6-oxo-3-[3-(trifluoromethyl)anilino]pyridazin-1-yl]methyl]phenyl]carbamate?
4-(dimethylamino)butyl N-[3-[[6-oxo-3-[3-(trifluoromethyl)anilino]pyridazin-1-yl]methyl]phenyl]carbamate has a molecular weight of 503.53 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)butyl N-[3-[[6-oxo-3-[3-(trifluoromethyl)anilino]pyridazin-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 71516496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).