N-[(Z)-[4-[(1S)-2,2,2-trichloro-1-(propanoylamino)ethoxy]phenyl]methylideneamino]pyridine-4-carboxamide

C18H17Cl3N4O3 — CID 34259565

IUPACN-[(Z)-[4-[(1S)-2,2,2-trichloro-1-(propanoylamino)ethoxy]phenyl]methylideneamino]pyridine-4-carboxamide
SMILESCCC(=O)N[C@@H](Oc1ccc(/C=N\NC(=O)c2ccncc2)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C18H17Cl3N4O3/c1-2-15(26)24-17(18(19,20)21)28-14-5-3-12(4-6-14)11-23-25-16(27)13-7-9-22-10-8-13/h3-11,17H,2H2,1H3,(H,24,26)(H,25,27)/b23-11-/t17-/m0/s1
InChIKeyCGARDPIKBQQKCD-CMBCABCVSA-N
MW443.72 g/mol
LogP3.45
Rot. Bonds7

About N-[(Z)-[4-[(1S)-2,2,2-trichloro-1-(propanoylamino)ethoxy]phenyl]methylideneamino]pyridine-4-carboxamide

N-[(Z)-[4-[(1S)-2,2,2-trichloro-1-(propanoylamino)ethoxy]phenyl]methylideneamino]pyridine-4-carboxamide (PubChem CID 34259565) has the molecular formula C18H17Cl3N4O3 and a molecular weight of 443.72 g/mol. Its IUPAC name is N-[(Z)-[4-[(1S)-2,2,2-trichloro-1-(propanoylamino)ethoxy]phenyl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[4-[(1S)-2,2,2-trichloro-1-(propanoylamino)ethoxy]phenyl]methylideneamino]pyridine-4-carboxamide
PubChem CID34259565
Molecular FormulaC18H17Cl3N4O3
Molecular Weight443.72 g/mol
Exact Mass442.04
IUPAC NameN-[(Z)-[4-[(1S)-2,2,2-trichloro-1-(propanoylamino)ethoxy]phenyl]methylideneamino]pyridine-4-carboxamide
SMILESCCC(=O)N[C@@H](Oc1ccc(/C=N\NC(=O)c2ccncc2)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C18H17Cl3N4O3/c1-2-15(26)24-17(18(19,20)21)28-14-5-3-12(4-6-14)11-23-25-16(27)13-7-9-22-10-8-13/h3-11,17H,2H2,1H3,(H,24,26)(H,25,27)/b23-11-/t17-/m0/s1
InChIKeyCGARDPIKBQQKCD-CMBCABCVSA-N
XLogP3.45
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.72
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl]methylideneamino]pyridine-4-carboxamide
CID 1101714
N-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]pyridine-4-carboxamide
CID 51042560
N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 6868906
N-[(E)-(4-chlorophenyl)methylideneamino]pyridine-4-carboxamide;hydrate
CID 21204570
N-[(Z)-pyridin-4-ylmethylideneamino]propanamide
CID 29172527
N-[[4-(N-methylanilino)phenyl]methylideneamino]pyridine-4-carboxamide
CID 5149584
N-[(E)-(4-bromophenyl)methylideneamino]pyridine-4-carboxamide
CID 5332577
N-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 1022163
N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 4154310
1-N,4-N-bis[(4-ethoxyphenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 4674929
[1-[2-[4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]ethyl]triazol-4-yl]methyl propanoate
CID 90677380
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyridine-4-carboxamide;hydrate
CID 21230438

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(1S)-2,2,2-trichloro-1-(propanoylamino)ethoxy]phenyl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(Z)-[4-[(1S)-2,2,2-trichloro-1-(propanoylamino)ethoxy]phenyl]methylideneamino]pyridine-4-carboxamide (CID 34259565) is N-[(Z)-[4-[(1S)-2,2,2-trichloro-1-(propanoylamino)ethoxy]phenyl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(Z)-[4-[(1S)-2,2,2-trichloro-1-(propanoylamino)ethoxy]phenyl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(Z)-[4-[(1S)-2,2,2-trichloro-1-(propanoylamino)ethoxy]phenyl]methylideneamino]pyridine-4-carboxamide is CCC(=O)N[C@@H](Oc1ccc(/C=N\NC(=O)c2ccncc2)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(Z)-[4-[(1S)-2,2,2-trichloro-1-(propanoylamino)ethoxy]phenyl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is CGARDPIKBQQKCD-CMBCABCVSA-N. The full InChI is InChI=1S/C18H17Cl3N4O3/c1-2-15(26)24-17(18(19,20)21)28-14-5-3-12(4-6-14)11-23-25-16(27)13-7-9-22-10-8-13/h3-11,17H,2H2,1H3,(H,24,26)(H,25,27)/b23-11-/t17-/m0/s1.
What are the key properties of N-[(Z)-[4-[(1S)-2,2,2-trichloro-1-(propanoylamino)ethoxy]phenyl]methylideneamino]pyridine-4-carboxamide?
N-[(Z)-[4-[(1S)-2,2,2-trichloro-1-(propanoylamino)ethoxy]phenyl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 443.72 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(1S)-2,2,2-trichloro-1-(propanoylamino)ethoxy]phenyl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 34259565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).