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

C19H21ClFN3O3 — CID 170000937

IUPACN-[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
SMILESC=C/C(=C\C(F)=C\Cl)OCC(=O)NCCC(=C)NC(=O)c1cncc(C)c1
InChIInChI=1S/C19H21ClFN3O3/c1-4-17(8-16(21)9-20)27-12-18(25)23-6-5-14(3)24-19(26)15-7-13(2)10-22-11-15/h4,7-11H,1,3,5-6,12H2,2H3,(H,23,25)(H,24,26)/b16-9-,17-8+
InChIKeyVPIQBZSOSORWPJ-MGIQBUIQSA-N
MW393.85 g/mol
LogP3.28
Rot. Bonds10

About 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

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 (PubChem CID 170000937) has the molecular formula C19H21ClFN3O3 and a molecular weight of 393.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID170000937
Molecular FormulaC19H21ClFN3O3
Molecular Weight393.85 g/mol
Exact Mass393.13
IUPAC NameN-[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
SMILESC=C/C(=C\C(F)=C\Cl)OCC(=O)NCCC(=C)NC(=O)c1cncc(C)c1
InChIInChI=1S/C19H21ClFN3O3/c1-4-17(8-16(21)9-20)27-12-18(25)23-6-5-14(3)24-19(26)15-7-13(2)10-22-11-15/h4,7-11H,1,3,5-6,12H2,2H3,(H,23,25)(H,24,26)/b16-9-,17-8+
InChIKeyVPIQBZSOSORWPJ-MGIQBUIQSA-N
XLogP3.28
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 53.28
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'}

Analyze 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 with MolForge

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Related Compounds

4-[[2-[(3E,5Z)-6-chloro-5-fluorohexa-1,3,5-trien-3-yl]oxyacetyl]amino]-2-methylidene-N-(pyridazin-3-ylmethyl)butanamide
CID 167012299
ethane;N-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridine-3-carboxamide
CID 142302144
N-[3-[[2-[(3E)-5-chloro-4-fluorohexa-1,3,5-trien-2-yl]oxyacetyl]amino]but-3-enyl]isoquinoline-3-carboxamide
CID 170001069
3-N,5-N-bis[3-(prop-2-enoylamino)propyl]pyridine-3,5-dicarboxamide
CID 102336709
N-[2,2-dimethyl-3-[(5-methylpyridine-3-carbonyl)amino]propyl]-5-methylpyridine-3-carboxamide
CID 71994778
N-[2-(2-bromoethoxy)ethyl]-5-methylpyridine-3-carboxamide
CID 114309523
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
1-ethoxyethenyl 5-methylpyridine-3-carboxylate
CID 135150396
5-methyl-N-[(E)-pent-2-enyl]pyridine-3-carboxamide
CID 178011201
5-acetamido-N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]but-3-enyl]pyridine-3-carboxamide
CID 155265207
N-[2-(2-chlorophenyl)ethyl]-5-methylpyridine-3-carboxamide
CID 11608789
N-(2-bromo-3-methoxypropyl)-5-methylpyridine-3-carboxamide
CID 114310132

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C(=C\C(F)=C\Cl)OCC(=O)NCCC(=C)NC(=O)c1cncc(C)c1.
What is the InChIKey of 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?
The InChIKey is VPIQBZSOSORWPJ-MGIQBUIQSA-N. The full InChI is InChI=1S/C19H21ClFN3O3/c1-4-17(8-16(21)9-20)27-12-18(25)23-6-5-14(3)24-19(26)15-7-13(2)10-22-11-15/h4,7-11H,1,3,5-6,12H2,2H3,(H,23,25)(H,24,26)/b16-9-,17-8+.
What are the key properties of 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?
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 has a molecular weight of 393.85 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170000937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).