3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-3-pyridinyl)prop-2-enamide

C16H12ClF3N2O — CID 72687429

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-3-pyridinyl)prop-2-enamide
SMILESCc1ccncc1NC(=O)C=Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H12ClF3N2O/c1-10-6-7-21-9-14(10)22-15(23)5-3-11-2-4-13(17)12(8-11)16(18,19)20/h2-9H,1H3,(H,22,23)
InChIKeyRKPAPDWNJFTHPO-UHFFFAOYSA-N
MW340.73 g/mol
LogP4.71
Rot. Bonds3

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-3-pyridinyl)prop-2-enamide

3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-3-pyridinyl)prop-2-enamide (PubChem CID 72687429) has the molecular formula C16H12ClF3N2O and a molecular weight of 340.73 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-3-pyridinyl)prop-2-enamide
PubChem CID72687429
Molecular FormulaC16H12ClF3N2O
Molecular Weight340.73 g/mol
Exact Mass340.06
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-3-pyridinyl)prop-2-enamide
SMILESCc1ccncc1NC(=O)C=Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H12ClF3N2O/c1-10-6-7-21-9-14(10)22-15(23)5-3-11-2-4-13(17)12(8-11)16(18,19)20/h2-9H,1H3,(H,22,23)
InChIKeyRKPAPDWNJFTHPO-UHFFFAOYSA-N
XLogP4.71
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.73
LogP ≤ 54.71
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

3-(3,4-dichlorophenyl)-N-(4-methyl-3-pyridinyl)prop-2-enamide
CID 72687476
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3,4-dimethylphenyl)prop-2-enamide
CID 18863137
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(3-pyridin-3-ylprop-2-enoylamino)benzamide
CID 67494150
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
(E)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enamide
CID 18863156
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 18863191
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-fluorophenyl)prop-2-enamide
CID 18863151
N'-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]pyrazine-2-carbohydrazide
CID 71899796
2-[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 18863167
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N',N'-dimethylprop-2-enehydrazide
CID 9179882
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide
CID 18863144
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[3-(propanoylamino)phenyl]prop-2-enamide
CID 46584642

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-3-pyridinyl)prop-2-enamide?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-3-pyridinyl)prop-2-enamide (CID 72687429) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-3-pyridinyl)prop-2-enamide?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-3-pyridinyl)prop-2-enamide is Cc1ccncc1NC(=O)C=Cc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-3-pyridinyl)prop-2-enamide?
The InChIKey is RKPAPDWNJFTHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O/c1-10-6-7-21-9-14(10)22-15(23)5-3-11-2-4-13(17)12(8-11)16(18,19)20/h2-9H,1H3,(H,22,23).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-3-pyridinyl)prop-2-enamide?
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-3-pyridinyl)prop-2-enamide has a molecular weight of 340.73 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-methyl-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 72687429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).