N-[(E)-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide

C23H13F17N4O2 — CID 164621656

IUPACN-[(E)-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
SMILESC/C(=N\NC(=O)c1ccncc1)C(=O)Nc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C23H13F17N4O2/c1-10(43-44-15(46)11-6-8-41-9-7-11)14(45)42-13-4-2-12(3-5-13)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)22(36,37)23(38,39)40/h2-9H,1H3,(H,42,45)(H,44,46)/b43-10+
InChIKeyUMIXYPDRVVDVFA-GFKAFBEWSA-N
MW700.35 g/mol
LogP7.29
Rot. Bonds11

About N-[(E)-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide

N-[(E)-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide (PubChem CID 164621656) has the molecular formula C23H13F17N4O2 and a molecular weight of 700.35 g/mol. Its IUPAC name is N-[(E)-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
PubChem CID164621656
Molecular FormulaC23H13F17N4O2
Molecular Weight700.35 g/mol
Exact Mass700.08
IUPAC NameN-[(E)-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
SMILESC/C(=N\NC(=O)c1ccncc1)C(=O)Nc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C23H13F17N4O2/c1-10(43-44-15(46)11-6-8-41-9-7-11)14(45)42-13-4-2-12(3-5-13)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)22(36,37)23(38,39)40/h2-9H,1H3,(H,42,45)(H,44,46)/b43-10+
InChIKeyUMIXYPDRVVDVFA-GFKAFBEWSA-N
XLogP7.29
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.35
LogP ≤ 57.29
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze N-[(E)-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide with MolForge

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Related Compounds

N-[(E)-[1-(4-chloroanilino)-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide
CID 164622542
cobalt;bis(N-(1,1,1-trifluoropropan-2-ylideneamino)pyridine-4-carboxamide)
CID 50896973
N-[(E)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]pyridine-4-carboxamide
CID 25237502
N-[(Z)-1-[4-[(4-fluorobenzoyl)amino]phenyl]ethylideneamino]pyridine-4-carboxamide
CID 39818795
N-[(E)-1-pyridin-4-ylethylideneamino]pyridine-4-carboxamide
CID 5402716
N-[(Z)-1-(4-tert-butylphenyl)ethylideneamino]pyridine-4-carboxamide
CID 5394794
N-[(E)-[4-(4-bromoanilino)-4-oxobutan-2-ylidene]amino]pyridine-4-carboxamide
CID 6085415
N-[4-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]propanamide
CID 22168975
N-(4-acetylphenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 2748500
N-[4-[N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide
CID 3442200
methanol;N-pyridin-4-ylpyridine-4-carboxamide
CID 158472241
N-methyl-4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)aniline
CID 71605503

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide (CID 164621656) is N-[(E)-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide is C/C(=N\NC(=O)c1ccncc1)C(=O)Nc1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of N-[(E)-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide?
The InChIKey is UMIXYPDRVVDVFA-GFKAFBEWSA-N. The full InChI is InChI=1S/C23H13F17N4O2/c1-10(43-44-15(46)11-6-8-41-9-7-11)14(45)42-13-4-2-12(3-5-13)16(24,25)17(26,27)18(28,29)19(30,31)20(32,33)21(34,35)22(36,37)23(38,39)40/h2-9H,1H3,(H,42,45)(H,44,46)/b43-10+.
What are the key properties of N-[(E)-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide?
N-[(E)-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide has a molecular weight of 700.35 g/mol, XLogP of 7.29, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)anilino]-1-oxopropan-2-ylidene]amino]pyridine-4-carboxamide is sourced from PubChem (CID 164621656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).