3-fluoro-4-[[methylsulfanyl(pyridin-2-ylmethyl)amino]methyl]-N'-(3,3,3-trifluoroprop-1-en-2-yl)benzohydrazide

C18H18F4N4OS — CID 145238685

IUPAC3-fluoro-4-[[methylsulfanyl(pyridin-2-ylmethyl)amino]methyl]-N'-(3,3,3-trifluoroprop-1-en-2-yl)benzohydrazide
SMILESC=C(NNC(=O)c1ccc(CN(Cc2ccccn2)SC)c(F)c1)C(F)(F)F
InChIInChI=1S/C18H18F4N4OS/c1-12(18(20,21)22)24-25-17(27)13-6-7-14(16(19)9-13)10-26(28-2)11-15-5-3-4-8-23-15/h3-9,24H,1,10-11H2,2H3,(H,25,27)
InChIKeyUEQYUAGSOVUZFN-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.81
Rot. Bonds8

About 3-fluoro-4-[[methylsulfanyl(pyridin-2-ylmethyl)amino]methyl]-N'-(3,3,3-trifluoroprop-1-en-2-yl)benzohydrazide

3-fluoro-4-[[methylsulfanyl(pyridin-2-ylmethyl)amino]methyl]-N'-(3,3,3-trifluoroprop-1-en-2-yl)benzohydrazide (PubChem CID 145238685) has the molecular formula C18H18F4N4OS and a molecular weight of 414.43 g/mol. Its IUPAC name is 3-fluoro-4-[[methylsulfanyl(pyridin-2-ylmethyl)amino]methyl]-N'-(3,3,3-trifluoroprop-1-en-2-yl)benzohydrazide.

Molecular Properties

Compound Name3-fluoro-4-[[methylsulfanyl(pyridin-2-ylmethyl)amino]methyl]-N'-(3,3,3-trifluoroprop-1-en-2-yl)benzohydrazide
PubChem CID145238685
Molecular FormulaC18H18F4N4OS
Molecular Weight414.43 g/mol
Exact Mass414.11
IUPAC Name3-fluoro-4-[[methylsulfanyl(pyridin-2-ylmethyl)amino]methyl]-N'-(3,3,3-trifluoroprop-1-en-2-yl)benzohydrazide
SMILESC=C(NNC(=O)c1ccc(CN(Cc2ccccn2)SC)c(F)c1)C(F)(F)F
InChIInChI=1S/C18H18F4N4OS/c1-12(18(20,21)22)24-25-17(27)13-6-7-14(16(19)9-13)10-26(28-2)11-15-5-3-4-8-23-15/h3-9,24H,1,10-11H2,2H3,(H,25,27)
InChIKeyUEQYUAGSOVUZFN-UHFFFAOYSA-N
XLogP3.81
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-[[methyl(2-pyridin-2-ylethyl)amino]methyl]benzoic acid
CID 63069441
N-[2-[acetyl(pyridin-2-ylmethyl)amino]ethyl]-3,4-difluorobenzamide
CID 113055209
N-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide
CID 126507841
4-amino-3-fluoro-N-(pyridin-2-ylmethyl)benzamide
CID 62678700
2-(ethylamino)-N-(2-methoxyethyl)-2-methyl-N-(pyridin-2-ylmethyl)propanamide
CID 62836098
4-fluoro-3-(pyridin-2-ylmethyl)benzoic acid
CID 107957284
4-fluoro-N,3-dimethyl-N-(pyridin-2-ylmethyl)benzamide
CID 63212311
methyl 3-fluoro-4-(pyridin-2-ylmethoxy)benzoate
CID 69001811
methyl 3-bromo-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzoate
CID 102767039
3-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid
CID 43565174
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide
CID 126507038
2,2,2-trifluoro-N-(2-hydroxyphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 108755903

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[methylsulfanyl(pyridin-2-ylmethyl)amino]methyl]-N'-(3,3,3-trifluoroprop-1-en-2-yl)benzohydrazide?
The IUPAC name of 3-fluoro-4-[[methylsulfanyl(pyridin-2-ylmethyl)amino]methyl]-N'-(3,3,3-trifluoroprop-1-en-2-yl)benzohydrazide (CID 145238685) is 3-fluoro-4-[[methylsulfanyl(pyridin-2-ylmethyl)amino]methyl]-N'-(3,3,3-trifluoroprop-1-en-2-yl)benzohydrazide.
What is the SMILES notation for 3-fluoro-4-[[methylsulfanyl(pyridin-2-ylmethyl)amino]methyl]-N'-(3,3,3-trifluoroprop-1-en-2-yl)benzohydrazide?
The canonical SMILES for 3-fluoro-4-[[methylsulfanyl(pyridin-2-ylmethyl)amino]methyl]-N'-(3,3,3-trifluoroprop-1-en-2-yl)benzohydrazide is C=C(NNC(=O)c1ccc(CN(Cc2ccccn2)SC)c(F)c1)C(F)(F)F.
What is the InChIKey of 3-fluoro-4-[[methylsulfanyl(pyridin-2-ylmethyl)amino]methyl]-N'-(3,3,3-trifluoroprop-1-en-2-yl)benzohydrazide?
The InChIKey is UEQYUAGSOVUZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N4OS/c1-12(18(20,21)22)24-25-17(27)13-6-7-14(16(19)9-13)10-26(28-2)11-15-5-3-4-8-23-15/h3-9,24H,1,10-11H2,2H3,(H,25,27).
What are the key properties of 3-fluoro-4-[[methylsulfanyl(pyridin-2-ylmethyl)amino]methyl]-N'-(3,3,3-trifluoroprop-1-en-2-yl)benzohydrazide?
3-fluoro-4-[[methylsulfanyl(pyridin-2-ylmethyl)amino]methyl]-N'-(3,3,3-trifluoroprop-1-en-2-yl)benzohydrazide has a molecular weight of 414.43 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[methylsulfanyl(pyridin-2-ylmethyl)amino]methyl]-N'-(3,3,3-trifluoroprop-1-en-2-yl)benzohydrazide is sourced from PubChem (CID 145238685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).