(2R)-2-(4-benzylpyridin-1-ium-1-yl)-N-(2-chloro-4-fluorophenyl)propanamide

C21H19ClFN2O+ — CID 8859904

IUPAC(2R)-2-(4-benzylpyridin-1-ium-1-yl)-N-(2-chloro-4-fluorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1Cl)[n+]1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C21H18ClFN2O/c1-15(21(26)24-20-8-7-18(23)14-19(20)22)25-11-9-17(10-12-25)13-16-5-3-2-4-6-16/h2-12,14-15H,13H2,1H3/p+1/t15-/m1/s1
InChIKeyRRBJWONGNKTVAR-OAHLLOKOSA-O
MW369.85 g/mol
LogP4.56
Rot. Bonds5

About (2R)-2-(4-benzylpyridin-1-ium-1-yl)-N-(2-chloro-4-fluorophenyl)propanamide

(2R)-2-(4-benzylpyridin-1-ium-1-yl)-N-(2-chloro-4-fluorophenyl)propanamide (PubChem CID 8859904) has the molecular formula C21H19ClFN2O+ and a molecular weight of 369.85 g/mol. Its IUPAC name is (2R)-2-(4-benzylpyridin-1-ium-1-yl)-N-(2-chloro-4-fluorophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(4-benzylpyridin-1-ium-1-yl)-N-(2-chloro-4-fluorophenyl)propanamide
PubChem CID8859904
Molecular FormulaC21H19ClFN2O+
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name(2R)-2-(4-benzylpyridin-1-ium-1-yl)-N-(2-chloro-4-fluorophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1Cl)[n+]1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C21H18ClFN2O/c1-15(21(26)24-20-8-7-18(23)14-19(20)22)25-11-9-17(10-12-25)13-16-5-3-2-4-6-16/h2-12,14-15H,13H2,1H3/p+1/t15-/m1/s1
InChIKeyRRBJWONGNKTVAR-OAHLLOKOSA-O
XLogP4.56
TPSA32.98 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-benzylsulfanyl-N-(2-chloro-4-fluorophenyl)propanamide
CID 7377182
(2R)-N-(2-chloro-4-fluorophenyl)-2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 8876903
2-benzyl-N-(2-chloro-4-fluorophenyl)benzamide
CID 26364255
(2S)-2-chloro-N-(2-chloro-4-fluorophenyl)propanamide
CID 2369653
(2S)-2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 7994650
(2R,3S)-N-(2-chloro-4-fluorophenyl)-3-methyl-2-phenylpentanamide
CID 25477648
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2417736
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2417737
2-amino-N-(2-chloro-4-fluorophenyl)-2-phenylacetamide
CID 43150560
(2R)-2-amino-N-(2-chloro-4-fluorophenyl)-3-methylbutanamide
CID 29080421
(2S)-N-(2-chloro-4-fluorophenyl)-2-[(4-methylphenyl)methylamino]propanamide
CID 2454561
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 7913554

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-benzylpyridin-1-ium-1-yl)-N-(2-chloro-4-fluorophenyl)propanamide?
The IUPAC name of (2R)-2-(4-benzylpyridin-1-ium-1-yl)-N-(2-chloro-4-fluorophenyl)propanamide (CID 8859904) is (2R)-2-(4-benzylpyridin-1-ium-1-yl)-N-(2-chloro-4-fluorophenyl)propanamide.
What is the SMILES notation for (2R)-2-(4-benzylpyridin-1-ium-1-yl)-N-(2-chloro-4-fluorophenyl)propanamide?
The canonical SMILES for (2R)-2-(4-benzylpyridin-1-ium-1-yl)-N-(2-chloro-4-fluorophenyl)propanamide is C[C@H](C(=O)Nc1ccc(F)cc1Cl)[n+]1ccc(Cc2ccccc2)cc1.
What is the InChIKey of (2R)-2-(4-benzylpyridin-1-ium-1-yl)-N-(2-chloro-4-fluorophenyl)propanamide?
The InChIKey is RRBJWONGNKTVAR-OAHLLOKOSA-O. The full InChI is InChI=1S/C21H18ClFN2O/c1-15(21(26)24-20-8-7-18(23)14-19(20)22)25-11-9-17(10-12-25)13-16-5-3-2-4-6-16/h2-12,14-15H,13H2,1H3/p+1/t15-/m1/s1.
What are the key properties of (2R)-2-(4-benzylpyridin-1-ium-1-yl)-N-(2-chloro-4-fluorophenyl)propanamide?
(2R)-2-(4-benzylpyridin-1-ium-1-yl)-N-(2-chloro-4-fluorophenyl)propanamide has a molecular weight of 369.85 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-benzylpyridin-1-ium-1-yl)-N-(2-chloro-4-fluorophenyl)propanamide is sourced from PubChem (CID 8859904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).