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

C28H27F5N6O3S — CID 166654366

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

N-[6-[4-[5-[[2-(3,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 166654366) has the molecular formula C28H27F5N6O3S and a molecular weight of 622.62 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-(3,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[6-[4-[5-[[2-(3,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• PubChem CID: 166654366
• Molecular Formula: C28H27F5N6O3S
• Molecular Weight: 622.62 g/mol
• Exact Mass: 622.18
• IUPAC Name: N-[6-[4-[5-[[2-(3,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
• SMILES: CC1C=C(F)C=C(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)s2)C1F
• InChI: InChI=1S/C28H27F5N6O3S/c1-16-11-19(29)14-18(26(16)30)15-24(41)35-27-39-38-25(43-27)8-3-2-6-20-9-10-22(37-36-20)34-23(40)13-17-5-4-7-21(12-17)42-28(31,32)33/h4-5,7,9-12,14,16,26H,2-3,6,8,13,15H2,1H3,(H,34,37,40)(H,35,39,41)
• InChIKey: LJCSJAROQDNCER-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 118.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.62
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[5-[[2-(3,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The IUPAC name of N-[6-[4-[5-[[2-(3,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 166654366) is N-[6-[4-[5-[[2-(3,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

What is the SMILES notation for N-[6-[4-[5-[[2-(3,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The canonical SMILES for N-[6-[4-[5-[[2-(3,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is CC1C=C(F)C=C(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)s2)C1F.

What is the InChIKey of N-[6-[4-[5-[[2-(3,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

The InChIKey is LJCSJAROQDNCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F5N6O3S/c1-16-11-19(29)14-18(26(16)30)15-24(41)35-27-39-38-25(43-27)8-3-2-6-20-9-10-22(37-36-20)34-23(40)13-17-5-4-7-21(12-17)42-28(31,32)33/h4-5,7,9-12,14,16,26H,2-3,6,8,13,15H2,1H3,(H,34,37,40)(H,35,39,41).

What are the key properties of N-[6-[4-[5-[[2-(3,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?

N-[6-[4-[5-[[2-(3,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 622.62 g/mol, XLogP of 6.07, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-[5-[[2-(3,6-difluoro-5-methylcyclohexa-1,3-dien-1-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 166654366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).