N-[(3-chloro-2-fluorophenyl)methyl]-N-(6-phenyl-3-pyridinyl)prop-2-enamide

C21H16ClFN2O — CID 171441087

IUPACN-[(3-chloro-2-fluorophenyl)methyl]-N-(6-phenyl-3-pyridinyl)prop-2-enamide
SMILESC=CC(=O)N(Cc1cccc(Cl)c1F)c1ccc(-c2ccccc2)nc1
InChIInChI=1S/C21H16ClFN2O/c1-2-20(26)25(14-16-9-6-10-18(22)21(16)23)17-11-12-19(24-13-17)15-7-4-3-5-8-15/h2-13H,1,14H2
InChIKeyAWNANWDAQQKUPU-UHFFFAOYSA-N
MW366.82 g/mol
LogP5.26
Rot. Bonds5

About N-[(3-chloro-2-fluorophenyl)methyl]-N-(6-phenyl-3-pyridinyl)prop-2-enamide

N-[(3-chloro-2-fluorophenyl)methyl]-N-(6-phenyl-3-pyridinyl)prop-2-enamide (PubChem CID 171441087) has the molecular formula C21H16ClFN2O and a molecular weight of 366.82 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)methyl]-N-(6-phenyl-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)methyl]-N-(6-phenyl-3-pyridinyl)prop-2-enamide
PubChem CID171441087
Molecular FormulaC21H16ClFN2O
Molecular Weight366.82 g/mol
Exact Mass366.09
IUPAC NameN-[(3-chloro-2-fluorophenyl)methyl]-N-(6-phenyl-3-pyridinyl)prop-2-enamide
SMILESC=CC(=O)N(Cc1cccc(Cl)c1F)c1ccc(-c2ccccc2)nc1
InChIInChI=1S/C21H16ClFN2O/c1-2-20(26)25(14-16-9-6-10-18(22)21(16)23)17-11-12-19(24-13-17)15-7-4-3-5-8-15/h2-13H,1,14H2
InChIKeyAWNANWDAQQKUPU-UHFFFAOYSA-N
XLogP5.26
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.82
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-N-(6-phenyl-3-pyridinyl)prop-2-enamide?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-N-(6-phenyl-3-pyridinyl)prop-2-enamide (CID 171441087) is N-[(3-chloro-2-fluorophenyl)methyl]-N-(6-phenyl-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)methyl]-N-(6-phenyl-3-pyridinyl)prop-2-enamide?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)methyl]-N-(6-phenyl-3-pyridinyl)prop-2-enamide is C=CC(=O)N(Cc1cccc(Cl)c1F)c1ccc(-c2ccccc2)nc1.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)methyl]-N-(6-phenyl-3-pyridinyl)prop-2-enamide?
The InChIKey is AWNANWDAQQKUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O/c1-2-20(26)25(14-16-9-6-10-18(22)21(16)23)17-11-12-19(24-13-17)15-7-4-3-5-8-15/h2-13H,1,14H2.
What are the key properties of N-[(3-chloro-2-fluorophenyl)methyl]-N-(6-phenyl-3-pyridinyl)prop-2-enamide?
N-[(3-chloro-2-fluorophenyl)methyl]-N-(6-phenyl-3-pyridinyl)prop-2-enamide has a molecular weight of 366.82 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)methyl]-N-(6-phenyl-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 171441087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).