4-(chloromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide

C26H26ClF3N4O3 — CID 90456984

IUPAC4-(chloromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3ccc(CCl)c(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C26H26ClF3N4O3/c1-3-37-25-23(34-8-10-36-11-9-34)14-22(32-33-25)20-13-19(7-4-16(20)2)31-24(35)17-5-6-18(15-27)21(12-17)26(28,29)30/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,31,35)
InChIKeyBHDASSBIEWLSEO-UHFFFAOYSA-N
MW534.97 g/mol
LogP5.70
Rot. Bonds7

About 4-(chloromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide

4-(chloromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 90456984) has the molecular formula C26H26ClF3N4O3 and a molecular weight of 534.97 g/mol. Its IUPAC name is 4-(chloromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-(chloromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID90456984
Molecular FormulaC26H26ClF3N4O3
Molecular Weight534.97 g/mol
Exact Mass534.16
IUPAC Name4-(chloromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCOc1nnc(-c2cc(NC(=O)c3ccc(CCl)c(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C26H26ClF3N4O3/c1-3-37-25-23(34-8-10-36-11-9-34)14-22(32-33-25)20-13-19(7-4-16(20)2)31-24(35)17-5-6-18(15-27)21(12-17)26(28,29)30/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,31,35)
InChIKeyBHDASSBIEWLSEO-UHFFFAOYSA-N
XLogP5.70
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.97
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(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 4-(chloromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-(chloromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 90456984) is 4-(chloromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-(chloromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-(chloromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is CCOc1nnc(-c2cc(NC(=O)c3ccc(CCl)c(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1.
What is the InChIKey of 4-(chloromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BHDASSBIEWLSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O3/c1-3-37-25-23(34-8-10-36-11-9-34)14-22(32-33-25)20-13-19(7-4-16(20)2)31-24(35)17-5-6-18(15-27)21(12-17)26(28,29)30/h4-7,12-14H,3,8-11,15H2,1-2H3,(H,31,35).
What are the key properties of 4-(chloromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide?
4-(chloromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 534.97 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-[3-(6-ethoxy-5-morpholin-4-ylpyridazin-3-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 90456984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).