2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide

C28H27F3N6O3S — CID 74982814

IUPAC2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C(=O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)s1)c1ccccc1
InChIInChI=1S/C28H27F3N6O3S/c1-18(20-9-3-2-4-10-20)26(39)33-27-37-36-25(41-27)13-6-5-11-21-14-15-23(35-34-21)32-24(38)17-19-8-7-12-22(16-19)40-28(29,30)31/h2-4,7-10,12,14-16,18H,5-6,11,13,17H2,1H3,(H,32,35,38)(H,33,37,39)
InChIKeyROQOBSHXSCJFAR-UHFFFAOYSA-N
MW584.62 g/mol
LogP5.72
Rot. Bonds12

About 2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide

2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 74982814) has the molecular formula C28H27F3N6O3S and a molecular weight of 584.62 g/mol. Its IUPAC name is 2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID74982814
Molecular FormulaC28H27F3N6O3S
Molecular Weight584.62 g/mol
Exact Mass584.18
IUPAC Name2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C(=O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)s1)c1ccccc1
InChIInChI=1S/C28H27F3N6O3S/c1-18(20-9-3-2-4-10-20)26(39)33-27-37-36-25(41-27)13-6-5-11-21-14-15-23(35-34-21)32-24(38)17-19-8-7-12-22(16-19)40-28(29,30)31/h2-4,7-10,12,14-16,18H,5-6,11,13,17H2,1H3,(H,32,35,38)(H,33,37,39)
InChIKeyROQOBSHXSCJFAR-UHFFFAOYSA-N
XLogP5.72
TPSA118.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 74982814) is 2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide is CC(C(=O)Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)s1)c1ccccc1.
What is the InChIKey of 2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is ROQOBSHXSCJFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O3S/c1-18(20-9-3-2-4-10-20)26(39)33-27-37-36-25(41-27)13-6-5-11-21-14-15-23(35-34-21)32-24(38)17-19-8-7-12-22(16-19)40-28(29,30)31/h2-4,7-10,12,14-16,18H,5-6,11,13,17H2,1H3,(H,32,35,38)(H,33,37,39).
What are the key properties of 2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide?
2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 584.62 g/mol, XLogP of 5.72, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[5-[4-[6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 74982814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).