N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carbohydrazide

C19H19F3N4O4S — CID 55416374

IUPACN'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carbohydrazide
SMILESO=C(CC1CCS(=O)(=O)C1)NNC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N4O4S/c20-19(21,22)13-3-1-4-14(10-13)24-17-15(5-2-7-23-17)18(28)26-25-16(27)9-12-6-8-31(29,30)11-12/h1-5,7,10,12H,6,8-9,11H2,(H,23,24)(H,25,27)(H,26,28)
InChIKeyDBELVBCLTUMZGT-UHFFFAOYSA-N
MW456.45 g/mol
LogP2.43
Rot. Bonds5

About N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carbohydrazide

N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carbohydrazide (PubChem CID 55416374) has the molecular formula C19H19F3N4O4S and a molecular weight of 456.45 g/mol. Its IUPAC name is N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carbohydrazide
PubChem CID55416374
Molecular FormulaC19H19F3N4O4S
Molecular Weight456.45 g/mol
Exact Mass456.11
IUPAC NameN'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carbohydrazide
SMILESO=C(CC1CCS(=O)(=O)C1)NNC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N4O4S/c20-19(21,22)13-3-1-4-14(10-13)24-17-15(5-2-7-23-17)18(28)26-25-16(27)9-12-6-8-31(29,30)11-12/h1-5,7,10,12H,6,8-9,11H2,(H,23,24)(H,25,27)(H,26,28)
InChIKeyDBELVBCLTUMZGT-UHFFFAOYSA-N
XLogP2.43
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(oxolane-2-carbonyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carbohydrazide
CID 86985917
3-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 40895078
N'-(1H-pyrrole-2-carbonyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carbohydrazide
CID 78813930
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8735303
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide;hydrochloride
CID 119455649
N-pyrrolidin-3-yl-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 119450033
N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 55932397
[4-(methylaminomethyl)piperidin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone;hydrochloride
CID 119543139
N-(4-chlorophenyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 1263788
(4-ethoxypiperidin-1-yl)-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 55976721
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 41139711
2-dimethoxyphosphoryl-1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]ethanone
CID 89290625

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carbohydrazide?
The IUPAC name of N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carbohydrazide (CID 55416374) is N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carbohydrazide.
What is the SMILES notation for N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carbohydrazide?
The canonical SMILES for N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carbohydrazide is O=C(CC1CCS(=O)(=O)C1)NNC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carbohydrazide?
The InChIKey is DBELVBCLTUMZGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O4S/c20-19(21,22)13-3-1-4-14(10-13)24-17-15(5-2-7-23-17)18(28)26-25-16(27)9-12-6-8-31(29,30)11-12/h1-5,7,10,12H,6,8-9,11H2,(H,23,24)(H,25,27)(H,26,28).
What are the key properties of N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carbohydrazide?
N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carbohydrazide has a molecular weight of 456.45 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,1-dioxothiolan-3-yl)acetyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carbohydrazide is sourced from PubChem (CID 55416374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).