N-[6-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridazin-3-yl]propanamide

C17H17F3N4O3S — CID 42139236

IUPACN-[6-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridazin-3-yl]propanamide
SMILESCCC(=O)Nc1ccc(SCC(=O)Nc2cc(C(F)(F)F)ccc2OC)nn1
InChIInChI=1S/C17H17F3N4O3S/c1-3-14(25)22-13-6-7-16(24-23-13)28-9-15(26)21-11-8-10(17(18,19)20)4-5-12(11)27-2/h4-8H,3,9H2,1-2H3,(H,21,26)(H,22,23,25)
InChIKeyOZMUXDSWVADIEK-UHFFFAOYSA-N
MW414.41 g/mol
LogP3.58
Rot. Bonds7

About N-[6-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridazin-3-yl]propanamide

N-[6-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridazin-3-yl]propanamide (PubChem CID 42139236) has the molecular formula C17H17F3N4O3S and a molecular weight of 414.41 g/mol. Its IUPAC name is N-[6-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridazin-3-yl]propanamide.

Molecular Properties

Compound NameN-[6-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridazin-3-yl]propanamide
PubChem CID42139236
Molecular FormulaC17H17F3N4O3S
Molecular Weight414.41 g/mol
Exact Mass414.10
IUPAC NameN-[6-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridazin-3-yl]propanamide
SMILESCCC(=O)Nc1ccc(SCC(=O)Nc2cc(C(F)(F)F)ccc2OC)nn1
InChIInChI=1S/C17H17F3N4O3S/c1-3-14(25)22-13-6-7-16(24-23-13)28-9-15(26)21-11-8-10(17(18,19)20)4-5-12(11)27-2/h4-8H,3,9H2,1-2H3,(H,21,26)(H,22,23,25)
InChIKeyOZMUXDSWVADIEK-UHFFFAOYSA-N
XLogP3.58
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridazin-3-yl]propanamide?
The IUPAC name of N-[6-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridazin-3-yl]propanamide (CID 42139236) is N-[6-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridazin-3-yl]propanamide.
What is the SMILES notation for N-[6-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridazin-3-yl]propanamide?
The canonical SMILES for N-[6-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridazin-3-yl]propanamide is CCC(=O)Nc1ccc(SCC(=O)Nc2cc(C(F)(F)F)ccc2OC)nn1.
What is the InChIKey of N-[6-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridazin-3-yl]propanamide?
The InChIKey is OZMUXDSWVADIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O3S/c1-3-14(25)22-13-6-7-16(24-23-13)28-9-15(26)21-11-8-10(17(18,19)20)4-5-12(11)27-2/h4-8H,3,9H2,1-2H3,(H,21,26)(H,22,23,25).
What are the key properties of N-[6-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridazin-3-yl]propanamide?
N-[6-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridazin-3-yl]propanamide has a molecular weight of 414.41 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[2-methoxy-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylpyridazin-3-yl]propanamide is sourced from PubChem (CID 42139236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).