5-chloro-N-[4-[[2-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-1-en-2-yl]pyridine-2-carboxamide

C18H18Cl3N3O3 — CID 170001244

IUPAC5-chloro-N-[4-[[2-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-1-en-2-yl]pyridine-2-carboxamide
SMILESC=C(CCNC(=O)COC(=C)/C=C(/Cl)C(=C)Cl)NC(=O)c1ccc(Cl)cn1
InChIInChI=1S/C18H18Cl3N3O3/c1-11(24-18(26)16-5-4-14(20)9-23-16)6-7-22-17(25)10-27-12(2)8-15(21)13(3)19/h4-5,8-9H,1-3,6-7,10H2,(H,22,25)(H,24,26)/b15-8+
InChIKeyJYMQXYJGDCQAJO-OVCLIPMQSA-N
MW430.72 g/mol
LogP3.89
Rot. Bonds10

About 5-chloro-N-[4-[[2-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-1-en-2-yl]pyridine-2-carboxamide

5-chloro-N-[4-[[2-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-1-en-2-yl]pyridine-2-carboxamide (PubChem CID 170001244) has the molecular formula C18H18Cl3N3O3 and a molecular weight of 430.72 g/mol. Its IUPAC name is 5-chloro-N-[4-[[2-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-1-en-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[[2-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-1-en-2-yl]pyridine-2-carboxamide
PubChem CID170001244
Molecular FormulaC18H18Cl3N3O3
Molecular Weight430.72 g/mol
Exact Mass429.04
IUPAC Name5-chloro-N-[4-[[2-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-1-en-2-yl]pyridine-2-carboxamide
SMILESC=C(CCNC(=O)COC(=C)/C=C(/Cl)C(=C)Cl)NC(=O)c1ccc(Cl)cn1
InChIInChI=1S/C18H18Cl3N3O3/c1-11(24-18(26)16-5-4-14(20)9-23-16)6-7-22-17(25)10-27-12(2)8-15(21)13(3)19/h4-5,8-9H,1-3,6-7,10H2,(H,22,25)(H,24,26)/b15-8+
InChIKeyJYMQXYJGDCQAJO-OVCLIPMQSA-N
XLogP3.89
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.72
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-3-enyl]isoquinoline-3-carboxamide
CID 170001069
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-5-[(E)-2-cyclopropylethenyl]pyridine-2-carboxamide
CID 155264545
N-[2-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-ylamino]-2-oxoethyl]-5-(trifluoromethoxy)pyridine-2-carboxamide
CID 138632449
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-4-methoxypyridine-2-carboxamide
CID 155264549
5-(difluoromethyl)-N-[4-[[2-[4-(difluoromethyl)-3-fluorophenoxy]acetyl]amino]but-1-en-2-yl]pyrazine-2-carboxamide
CID 155264878
N-[3-[[2-(3,4-dichlorophenoxy)acetyl]amino]but-3-enyl]-5-ethylpyridine-2-carboxamide
CID 155264541
4-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-1-en-2-yl]-3-fluorobenzamide
CID 155264716
N-[4-[[2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetyl]amino]but-1-en-2-yl]-5-methylpyridine-3-carboxamide
CID 170000937
7-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]heptanamide;dihydrochloride
CID 119900741
2-(4-chloro-N-methylanilino)-N-[4-[[2-(3,4-dichlorophenoxy)acetyl]amino]but-1-en-2-yl]acetamide
CID 138632668
5-chloro-N-(4-iodobutyl)pyridine-2-carboxamide
CID 106846441
methyl 2-chloro-3-[(5-chloropyridine-2-carbonyl)amino]propanoate
CID 103492919

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[[2-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-1-en-2-yl]pyridine-2-carboxamide?
The IUPAC name of 5-chloro-N-[4-[[2-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-1-en-2-yl]pyridine-2-carboxamide (CID 170001244) is 5-chloro-N-[4-[[2-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-1-en-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[[2-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-1-en-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[[2-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-1-en-2-yl]pyridine-2-carboxamide is C=C(CCNC(=O)COC(=C)/C=C(/Cl)C(=C)Cl)NC(=O)c1ccc(Cl)cn1.
What is the InChIKey of 5-chloro-N-[4-[[2-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-1-en-2-yl]pyridine-2-carboxamide?
The InChIKey is JYMQXYJGDCQAJO-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H18Cl3N3O3/c1-11(24-18(26)16-5-4-14(20)9-23-16)6-7-22-17(25)10-27-12(2)8-15(21)13(3)19/h4-5,8-9H,1-3,6-7,10H2,(H,22,25)(H,24,26)/b15-8+.
What are the key properties of 5-chloro-N-[4-[[2-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-1-en-2-yl]pyridine-2-carboxamide?
5-chloro-N-[4-[[2-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-1-en-2-yl]pyridine-2-carboxamide has a molecular weight of 430.72 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[[2-[(3E)-4,5-dichlorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-1-en-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 170001244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).