N-[6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylpyridazin-3-yl]propanamide

C16H15F3N4O3S — CID 42139238

IUPACN-[6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylpyridazin-3-yl]propanamide
SMILESCCC(=O)Nc1ccc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C16H15F3N4O3S/c1-2-13(24)21-12-7-8-15(23-22-12)27-9-14(25)20-10-3-5-11(6-4-10)26-16(17,18)19/h3-8H,2,9H2,1H3,(H,20,25)(H,21,22,24)
InChIKeyFYTPBUIQMWGPGN-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.45
Rot. Bonds7

About N-[6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylpyridazin-3-yl]propanamide

N-[6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylpyridazin-3-yl]propanamide (PubChem CID 42139238) has the molecular formula C16H15F3N4O3S and a molecular weight of 400.38 g/mol. Its IUPAC name is N-[6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylpyridazin-3-yl]propanamide.

Molecular Properties

Compound NameN-[6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylpyridazin-3-yl]propanamide
PubChem CID42139238
Molecular FormulaC16H15F3N4O3S
Molecular Weight400.38 g/mol
Exact Mass400.08
IUPAC NameN-[6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylpyridazin-3-yl]propanamide
SMILESCCC(=O)Nc1ccc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nn1
InChIInChI=1S/C16H15F3N4O3S/c1-2-13(24)21-12-7-8-15(23-22-12)27-9-14(25)20-10-3-5-11(6-4-10)26-16(17,18)19/h3-8H,2,9H2,1H3,(H,20,25)(H,21,22,24)
InChIKeyFYTPBUIQMWGPGN-UHFFFAOYSA-N
XLogP3.45
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylpyridazin-3-yl]propanamide?
The IUPAC name of N-[6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylpyridazin-3-yl]propanamide (CID 42139238) is N-[6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylpyridazin-3-yl]propanamide.
What is the SMILES notation for N-[6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylpyridazin-3-yl]propanamide?
The canonical SMILES for N-[6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylpyridazin-3-yl]propanamide is CCC(=O)Nc1ccc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)nn1.
What is the InChIKey of N-[6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylpyridazin-3-yl]propanamide?
The InChIKey is FYTPBUIQMWGPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O3S/c1-2-13(24)21-12-7-8-15(23-22-12)27-9-14(25)20-10-3-5-11(6-4-10)26-16(17,18)19/h3-8H,2,9H2,1H3,(H,20,25)(H,21,22,24).
What are the key properties of N-[6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylpyridazin-3-yl]propanamide?
N-[6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylpyridazin-3-yl]propanamide has a molecular weight of 400.38 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylpyridazin-3-yl]propanamide is sourced from PubChem (CID 42139238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).