N-[[4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide

C17H14ClF3N4O2 — CID 5160563

IUPACN-[[4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide
SMILESCC(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)=NNC(=O)c1cccnc1
InChIInChI=1S/C17H14ClF3N4O2/c1-10(24-25-16(27)11-3-2-6-22-9-11)7-15(26)23-14-8-12(17(19,20)21)4-5-13(14)18/h2-6,8-9H,7H2,1H3,(H,23,26)(H,25,27)
InChIKeyXWRKJWOCVYHGBK-UHFFFAOYSA-N
MW398.77 g/mol
LogP3.89
Rot. Bonds5

About N-[[4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide

N-[[4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide (PubChem CID 5160563) has the molecular formula C17H14ClF3N4O2 and a molecular weight of 398.77 g/mol. Its IUPAC name is N-[[4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide
PubChem CID5160563
Molecular FormulaC17H14ClF3N4O2
Molecular Weight398.77 g/mol
Exact Mass398.08
IUPAC NameN-[[4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide
SMILESCC(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)=NNC(=O)c1cccnc1
InChIInChI=1S/C17H14ClF3N4O2/c1-10(24-25-16(27)11-3-2-6-22-9-11)7-15(26)23-14-8-12(17(19,20)21)4-5-13(14)18/h2-6,8-9H,7H2,1H3,(H,23,26)(H,25,27)
InChIKeyXWRKJWOCVYHGBK-UHFFFAOYSA-N
XLogP3.89
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.77
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]pyridine-3-carboxamide
CID 4836895
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide
CID 35796779
N-[[4-(3-iodoanilino)-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide
CID 3611093
N-[[4-oxo-4-(propylamino)butan-2-ylidene]amino]pyridine-3-carboxamide
CID 3313414
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)oxamide
CID 86919834
N-[2-amino-5-(trifluoromethyl)phenyl]pyridine-3-carboxamide;dihydrochloride
CID 3042222
N-[(Z)-1-(2,5-dichlorophenyl)ethylideneamino]pyridine-3-carboxamide
CID 6216886
N-[1-(3,4-dichlorophenyl)propylideneamino]pyridine-3-carboxamide
CID 4836955
[4-[[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 2424515
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-3-carboxylate
CID 3575715
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(1-phenylethylideneamino)oxamide
CID 3457721
3-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 66464004

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide?
The IUPAC name of N-[[4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide (CID 5160563) is N-[[4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[[4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide?
The canonical SMILES for N-[[4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide is CC(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)=NNC(=O)c1cccnc1.
What is the InChIKey of N-[[4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide?
The InChIKey is XWRKJWOCVYHGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N4O2/c1-10(24-25-16(27)11-3-2-6-22-9-11)7-15(26)23-14-8-12(17(19,20)21)4-5-13(14)18/h2-6,8-9H,7H2,1H3,(H,23,26)(H,25,27).
What are the key properties of N-[[4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide?
N-[[4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide has a molecular weight of 398.77 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide is sourced from PubChem (CID 5160563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).