N-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide

C17H15F3N2O — CID 71870789

IUPACN-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide
SMILESCC(=CC(=O)NCc1ccccn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N2O/c1-12(13-5-4-6-14(10-13)17(18,19)20)9-16(23)22-11-15-7-2-3-8-21-15/h2-10H,11H2,1H3,(H,22,23)
InChIKeyDGVAWEYTDQTNRT-UHFFFAOYSA-N
MW320.31 g/mol
LogP3.82
Rot. Bonds4

About N-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide

N-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide (PubChem CID 71870789) has the molecular formula C17H15F3N2O and a molecular weight of 320.31 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide
PubChem CID71870789
Molecular FormulaC17H15F3N2O
Molecular Weight320.31 g/mol
Exact Mass320.11
IUPAC NameN-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide
SMILESCC(=CC(=O)NCc1ccccn1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H15F3N2O/c1-12(13-5-4-6-14(10-13)17(18,19)20)9-16(23)22-11-15-7-2-3-8-21-15/h2-10H,11H2,1H3,(H,22,23)
InChIKeyDGVAWEYTDQTNRT-UHFFFAOYSA-N
XLogP3.82
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,4,4-trifluoro-3-methyl-N-(pyridin-2-ylmethyl)but-2-enamide
CID 123609120
1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2897923
(2S,3R)-4-oxo-4-(pyridin-2-ylmethylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126374706
N-(1-methylsulfonylpropan-2-yl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide
CID 71994715
(Z)-N-(2H-tetrazol-5-yl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide
CID 75533888
2-acetamido-N-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 4273202
1-(pyridin-2-ylmethylamino)-2-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 111121601
4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(pyridin-2-ylmethyl)butanamide
CID 53286844
2-N-(pyridin-2-ylmethyl)-1-N-[3-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109136961
1-(pyridin-2-ylmethyl)-3-(trifluoromethyl)urea
CID 108865913
(E)-N-(pyridin-2-ylmethyl)but-2-enamide
CID 110459675
N-(pyridin-2-ylmethyl)-2-[4-(trifluoromethyl)anilino]acetamide
CID 108999285

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide?
The IUPAC name of N-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide (CID 71870789) is N-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide?
The canonical SMILES for N-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide is CC(=CC(=O)NCc1ccccn1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide?
The InChIKey is DGVAWEYTDQTNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O/c1-12(13-5-4-6-14(10-13)17(18,19)20)9-16(23)22-11-15-7-2-3-8-21-15/h2-10H,11H2,1H3,(H,22,23).
What are the key properties of N-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide?
N-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide has a molecular weight of 320.31 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]but-2-enamide is sourced from PubChem (CID 71870789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).