N-[(4-chlorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide

C16H12ClF3N2O — CID 154874614

IUPACN-[(4-chlorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide
SMILESC=CC(=O)NC(c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H12ClF3N2O/c1-2-14(23)22-15(10-3-6-12(17)7-4-10)13-8-5-11(9-21-13)16(18,19)20/h2-9,15H,1H2,(H,22,23)
InChIKeyDZELAGUPZLFERW-UHFFFAOYSA-N
MW340.73 g/mol
LogP4.15
Rot. Bonds4

About N-[(4-chlorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide

N-[(4-chlorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide (PubChem CID 154874614) has the molecular formula C16H12ClF3N2O and a molecular weight of 340.73 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide
PubChem CID154874614
Molecular FormulaC16H12ClF3N2O
Molecular Weight340.73 g/mol
Exact Mass340.06
IUPAC NameN-[(4-chlorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide
SMILESC=CC(=O)NC(c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H12ClF3N2O/c1-2-14(23)22-15(10-3-6-12(17)7-4-10)13-8-5-11(9-21-13)16(18,19)20/h2-9,15H,1H2,(H,22,23)
InChIKeyDZELAGUPZLFERW-UHFFFAOYSA-N
XLogP4.15
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.73
LogP ≤ 54.15
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

(5S)-N-[(4-chlorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]-2-oxo-1,3-oxazolidine-5-carboxamide
CID 162520644
4-chloro-N-[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 56679470
(3,4-dichlorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methanamine
CID 105077091
1-(4-fluorophenyl)-N-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]methanamine
CID 105087924
N-[(4-fluorophenyl)-[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 154867848
[(4-methoxyphenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]hydrazine
CID 105286222
1-(2-chlorophenyl)-N-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]methanamine
CID 105099537
bis[5-(trifluoromethyl)-2-pyridinyl]methanol
CID 170433737
N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]benzamide
CID 130288420
(3-chloro-4-methylphenyl)-[5-(trifluoromethyl)-2-pyridinyl]methanamine
CID 107561604
N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide
CID 130288434
2-(2,4-dichlorophenyl)-1-[5-(trifluoromethyl)-2-pyridinyl]ethanol
CID 105086791

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide?
The IUPAC name of N-[(4-chlorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide (CID 154874614) is N-[(4-chlorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[(4-chlorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide?
The canonical SMILES for N-[(4-chlorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide is C=CC(=O)NC(c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[(4-chlorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide?
The InChIKey is DZELAGUPZLFERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O/c1-2-14(23)22-15(10-3-6-12(17)7-4-10)13-8-5-11(9-21-13)16(18,19)20/h2-9,15H,1H2,(H,22,23).
What are the key properties of N-[(4-chlorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide?
N-[(4-chlorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide has a molecular weight of 340.73 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-[5-(trifluoromethyl)-2-pyridinyl]methyl]prop-2-enamide is sourced from PubChem (CID 154874614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).