N-[(E)-[1-[3,5-bis(trifluoromethyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide

C17H12F6N4O2 — CID 164620560

IUPACN-[(E)-[1-[3,5-bis(trifluoromethyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
SMILESC/C(=N\NC(=O)c1ccncc1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H12F6N4O2/c1-9(26-27-15(29)10-2-4-24-5-3-10)14(28)25-13-7-11(16(18,19)20)6-12(8-13)17(21,22)23/h2-8H,1H3,(H,25,28)(H,27,29)/b26-9+
InChIKeyHYKSEVZWWZGVMN-JQAMDZJQSA-N
MW418.30 g/mol
LogP3.86
Rot. Bonds4

About N-[(E)-[1-[3,5-bis(trifluoromethyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide

N-[(E)-[1-[3,5-bis(trifluoromethyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide (PubChem CID 164620560) has the molecular formula C17H12F6N4O2 and a molecular weight of 418.30 g/mol. Its IUPAC name is N-[(E)-[1-[3,5-bis(trifluoromethyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-[3,5-bis(trifluoromethyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
PubChem CID164620560
Molecular FormulaC17H12F6N4O2
Molecular Weight418.30 g/mol
Exact Mass418.09
IUPAC NameN-[(E)-[1-[3,5-bis(trifluoromethyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
SMILESC/C(=N\NC(=O)c1ccncc1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H12F6N4O2/c1-9(26-27-15(29)10-2-4-24-5-3-10)14(28)25-13-7-11(16(18,19)20)6-12(8-13)17(21,22)23/h2-8H,1H3,(H,25,28)(H,27,29)/b26-9+
InChIKeyHYKSEVZWWZGVMN-JQAMDZJQSA-N
XLogP3.86
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.30
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[3,5-bis(trifluoromethyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[1-[3,5-bis(trifluoromethyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide (CID 164620560) is N-[(E)-[1-[3,5-bis(trifluoromethyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[1-[3,5-bis(trifluoromethyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[1-[3,5-bis(trifluoromethyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide is C/C(=N\NC(=O)c1ccncc1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(E)-[1-[3,5-bis(trifluoromethyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide?
The InChIKey is HYKSEVZWWZGVMN-JQAMDZJQSA-N. The full InChI is InChI=1S/C17H12F6N4O2/c1-9(26-27-15(29)10-2-4-24-5-3-10)14(28)25-13-7-11(16(18,19)20)6-12(8-13)17(21,22)23/h2-8H,1H3,(H,25,28)(H,27,29)/b26-9+.
What are the key properties of N-[(E)-[1-[3,5-bis(trifluoromethyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide?
N-[(E)-[1-[3,5-bis(trifluoromethyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide has a molecular weight of 418.30 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[3,5-bis(trifluoromethyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 164620560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).