(2Z,4E)-N-[1-(6-bromo-3-pyridinyl)ethyl]-2-(dimethylamino)-4-(trifluoromethyl)hexa-2,4-dienamide

C16H19BrF3N3O — CID 171794451

IUPAC(2Z,4E)-N-[1-(6-bromo-3-pyridinyl)ethyl]-2-(dimethylamino)-4-(trifluoromethyl)hexa-2,4-dienamide
SMILESC/C=C(\C=C(\C(=O)NC(C)c1ccc(Br)nc1)N(C)C)C(F)(F)F
InChIInChI=1S/C16H19BrF3N3O/c1-5-12(16(18,19)20)8-13(23(3)4)15(24)22-10(2)11-6-7-14(17)21-9-11/h5-10H,1-4H3,(H,22,24)/b12-5+,13-8-
InChIKeyAXMMHPSKNFUULH-OVVRZAFYSA-N
MW406.25 g/mol
LogP3.98
Rot. Bonds5

About (2Z,4E)-N-[1-(6-bromo-3-pyridinyl)ethyl]-2-(dimethylamino)-4-(trifluoromethyl)hexa-2,4-dienamide

(2Z,4E)-N-[1-(6-bromo-3-pyridinyl)ethyl]-2-(dimethylamino)-4-(trifluoromethyl)hexa-2,4-dienamide (PubChem CID 171794451) has the molecular formula C16H19BrF3N3O and a molecular weight of 406.25 g/mol. Its IUPAC name is (2Z,4E)-N-[1-(6-bromo-3-pyridinyl)ethyl]-2-(dimethylamino)-4-(trifluoromethyl)hexa-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4E)-N-[1-(6-bromo-3-pyridinyl)ethyl]-2-(dimethylamino)-4-(trifluoromethyl)hexa-2,4-dienamide
PubChem CID171794451
Molecular FormulaC16H19BrF3N3O
Molecular Weight406.25 g/mol
Exact Mass405.07
IUPAC Name(2Z,4E)-N-[1-(6-bromo-3-pyridinyl)ethyl]-2-(dimethylamino)-4-(trifluoromethyl)hexa-2,4-dienamide
SMILESC/C=C(\C=C(\C(=O)NC(C)c1ccc(Br)nc1)N(C)C)C(F)(F)F
InChIInChI=1S/C16H19BrF3N3O/c1-5-12(16(18,19)20)8-13(23(3)4)15(24)22-10(2)11-6-7-14(17)21-9-11/h5-10H,1-4H3,(H,22,24)/b12-5+,13-8-
InChIKeyAXMMHPSKNFUULH-OVVRZAFYSA-N
XLogP3.98
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamic acid
CID 139530984
N-[1-(6-bromo-3-pyridinyl)ethyl]pyridine-4-carboxamide
CID 140582807
tert-butyl N-[(1S)-1-(6-bromo-3-pyridinyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(6-formyl-3-pyridinyl)ethyl]carbamate
CID 157141202
[(1R)-1-(6-bromo-3-pyridinyl)ethyl]hydrazine
CID 124633904
N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide
CID 68813957
6-bromo-N-[1-(4-chlorophenyl)ethyl]pyridine-3-carboxamide
CID 66463293
1-(6-bromo-3-pyridinyl)ethyl-tert-butylcarbamic acid
CID 170429929
methyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)propanoate
CID 165494395
2-bromo-5-(difluoromethyl)pyridine;methyl 5-(difluoromethyl)pyridine-2-carboxylate
CID 158558358
N'-[1-(1,3-thiazol-4-yl)ethyl]-N-[(1S)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]oxamide
CID 167794775
6-bromo-N-[1-(4-fluorophenyl)ethyl]-N-methylpyridine-3-carboxamide
CID 66462106
(E)-1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 87515012

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-N-[1-(6-bromo-3-pyridinyl)ethyl]-2-(dimethylamino)-4-(trifluoromethyl)hexa-2,4-dienamide?
The IUPAC name of (2Z,4E)-N-[1-(6-bromo-3-pyridinyl)ethyl]-2-(dimethylamino)-4-(trifluoromethyl)hexa-2,4-dienamide (CID 171794451) is (2Z,4E)-N-[1-(6-bromo-3-pyridinyl)ethyl]-2-(dimethylamino)-4-(trifluoromethyl)hexa-2,4-dienamide.
What is the SMILES notation for (2Z,4E)-N-[1-(6-bromo-3-pyridinyl)ethyl]-2-(dimethylamino)-4-(trifluoromethyl)hexa-2,4-dienamide?
The canonical SMILES for (2Z,4E)-N-[1-(6-bromo-3-pyridinyl)ethyl]-2-(dimethylamino)-4-(trifluoromethyl)hexa-2,4-dienamide is C/C=C(\C=C(\C(=O)NC(C)c1ccc(Br)nc1)N(C)C)C(F)(F)F.
What is the InChIKey of (2Z,4E)-N-[1-(6-bromo-3-pyridinyl)ethyl]-2-(dimethylamino)-4-(trifluoromethyl)hexa-2,4-dienamide?
The InChIKey is AXMMHPSKNFUULH-OVVRZAFYSA-N. The full InChI is InChI=1S/C16H19BrF3N3O/c1-5-12(16(18,19)20)8-13(23(3)4)15(24)22-10(2)11-6-7-14(17)21-9-11/h5-10H,1-4H3,(H,22,24)/b12-5+,13-8-.
What are the key properties of (2Z,4E)-N-[1-(6-bromo-3-pyridinyl)ethyl]-2-(dimethylamino)-4-(trifluoromethyl)hexa-2,4-dienamide?
(2Z,4E)-N-[1-(6-bromo-3-pyridinyl)ethyl]-2-(dimethylamino)-4-(trifluoromethyl)hexa-2,4-dienamide has a molecular weight of 406.25 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-N-[1-(6-bromo-3-pyridinyl)ethyl]-2-(dimethylamino)-4-(trifluoromethyl)hexa-2,4-dienamide is sourced from PubChem (CID 171794451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).