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

C29H26F6N6O4S — CID 71577427

IUPACN-[6-[4-[5-[[2-[3-(2,2,2-trifluoroethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(OCC(F)(F)F)c3)s2)nn1
InChIInChI=1S/C29H26F6N6O4S/c30-28(31,32)17-44-21-8-3-5-18(13-21)16-25(43)37-27-41-40-26(46-27)10-2-1-7-20-11-12-23(39-38-20)36-24(42)15-19-6-4-9-22(14-19)45-29(33,34)35/h3-6,8-9,11-14H,1-2,7,10,15-17H2,(H,36,39,42)(H,37,41,43)
InChIKeyOOQPQPACUZLVEV-UHFFFAOYSA-N
MW668.62 g/mol
LogP6.10
Rot. Bonds14

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

N-[6-[4-[5-[[2-[3-(2,2,2-trifluoroethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 71577427) has the molecular formula C29H26F6N6O4S and a molecular weight of 668.62 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-[3-(2,2,2-trifluoroethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[6-[4-[5-[[2-[3-(2,2,2-trifluoroethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
PubChem CID71577427
Molecular FormulaC29H26F6N6O4S
Molecular Weight668.62 g/mol
Exact Mass668.16
IUPAC NameN-[6-[4-[5-[[2-[3-(2,2,2-trifluoroethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(OCC(F)(F)F)c3)s2)nn1
InChIInChI=1S/C29H26F6N6O4S/c30-28(31,32)17-44-21-8-3-5-18(13-21)16-25(43)37-27-41-40-26(46-27)10-2-1-7-20-11-12-23(39-38-20)36-24(42)15-19-6-4-9-22(14-19)45-29(33,34)35/h3-6,8-9,11-14H,1-2,7,10,15-17H2,(H,36,39,42)(H,37,41,43)
InChIKeyOOQPQPACUZLVEV-UHFFFAOYSA-N
XLogP6.10
TPSA128.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.62
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 N-[6-[4-[5-[[2-[3-(2,2,2-trifluoroethoxy)phenyl]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-(2,2,2-trifluoroethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide (CID 71577427) is N-[6-[4-[5-[[2-[3-(2,2,2-trifluoroethoxy)phenyl]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-(2,2,2-trifluoroethoxy)phenyl]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-(2,2,2-trifluoroethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(OCC(F)(F)F)c3)s2)nn1.
What is the InChIKey of N-[6-[4-[5-[[2-[3-(2,2,2-trifluoroethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is OOQPQPACUZLVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N6O4S/c30-28(31,32)17-44-21-8-3-5-18(13-21)16-25(43)37-27-41-40-26(46-27)10-2-1-7-20-11-12-23(39-38-20)36-24(42)15-19-6-4-9-22(14-19)45-29(33,34)35/h3-6,8-9,11-14H,1-2,7,10,15-17H2,(H,36,39,42)(H,37,41,43).
What are the key properties of N-[6-[4-[5-[[2-[3-(2,2,2-trifluoroethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide?
N-[6-[4-[5-[[2-[3-(2,2,2-trifluoroethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 668.62 g/mol, XLogP of 6.10, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[5-[[2-[3-(2,2,2-trifluoroethoxy)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 71577427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).