(2S)-N-[(2,4-dichlorophenyl)methyl]-2-fluoro-2-methyl-1H-pyridine-4-carboxamide

C14H13Cl2FN2O — CID 173496352

IUPAC(2S)-N-[(2,4-dichlorophenyl)methyl]-2-fluoro-2-methyl-1H-pyridine-4-carboxamide
SMILESC[C@]1(F)C=C(C(=O)NCc2ccc(Cl)cc2Cl)C=CN1
InChIInChI=1S/C14H13Cl2FN2O/c1-14(17)7-9(4-5-19-14)13(20)18-8-10-2-3-11(15)6-12(10)16/h2-7,19H,8H2,1H3,(H,18,20)/t14-/m1/s1
InChIKeyVHTKBHSIXIUMII-CQSZACIVSA-N
MW315.18 g/mol
LogP3.34
Rot. Bonds3

About (2S)-N-[(2,4-dichlorophenyl)methyl]-2-fluoro-2-methyl-1H-pyridine-4-carboxamide

(2S)-N-[(2,4-dichlorophenyl)methyl]-2-fluoro-2-methyl-1H-pyridine-4-carboxamide (PubChem CID 173496352) has the molecular formula C14H13Cl2FN2O and a molecular weight of 315.18 g/mol. Its IUPAC name is (2S)-N-[(2,4-dichlorophenyl)methyl]-2-fluoro-2-methyl-1H-pyridine-4-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2,4-dichlorophenyl)methyl]-2-fluoro-2-methyl-1H-pyridine-4-carboxamide
PubChem CID173496352
Molecular FormulaC14H13Cl2FN2O
Molecular Weight315.18 g/mol
Exact Mass314.04
IUPAC Name(2S)-N-[(2,4-dichlorophenyl)methyl]-2-fluoro-2-methyl-1H-pyridine-4-carboxamide
SMILESC[C@]1(F)C=C(C(=O)NCc2ccc(Cl)cc2Cl)C=CN1
InChIInChI=1S/C14H13Cl2FN2O/c1-14(17)7-9(4-5-19-14)13(20)18-8-10-2-3-11(15)6-12(10)16/h2-7,19H,8H2,1H3,(H,18,20)/t14-/m1/s1
InChIKeyVHTKBHSIXIUMII-CQSZACIVSA-N
XLogP3.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2,4-dichlorophenyl)methyl]-2-fluoro-2-methyl-1H-pyridine-4-carboxamide?
The IUPAC name of (2S)-N-[(2,4-dichlorophenyl)methyl]-2-fluoro-2-methyl-1H-pyridine-4-carboxamide (CID 173496352) is (2S)-N-[(2,4-dichlorophenyl)methyl]-2-fluoro-2-methyl-1H-pyridine-4-carboxamide.
What is the SMILES notation for (2S)-N-[(2,4-dichlorophenyl)methyl]-2-fluoro-2-methyl-1H-pyridine-4-carboxamide?
The canonical SMILES for (2S)-N-[(2,4-dichlorophenyl)methyl]-2-fluoro-2-methyl-1H-pyridine-4-carboxamide is C[C@]1(F)C=C(C(=O)NCc2ccc(Cl)cc2Cl)C=CN1.
What is the InChIKey of (2S)-N-[(2,4-dichlorophenyl)methyl]-2-fluoro-2-methyl-1H-pyridine-4-carboxamide?
The InChIKey is VHTKBHSIXIUMII-CQSZACIVSA-N. The full InChI is InChI=1S/C14H13Cl2FN2O/c1-14(17)7-9(4-5-19-14)13(20)18-8-10-2-3-11(15)6-12(10)16/h2-7,19H,8H2,1H3,(H,18,20)/t14-/m1/s1.
What are the key properties of (2S)-N-[(2,4-dichlorophenyl)methyl]-2-fluoro-2-methyl-1H-pyridine-4-carboxamide?
(2S)-N-[(2,4-dichlorophenyl)methyl]-2-fluoro-2-methyl-1H-pyridine-4-carboxamide has a molecular weight of 315.18 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2,4-dichlorophenyl)methyl]-2-fluoro-2-methyl-1H-pyridine-4-carboxamide is sourced from PubChem (CID 173496352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).