4-(bromomethyl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide

C22H18BrCl2FN2O — CID 146456188

IUPAC4-(bromomethyl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide
SMILESCc1cc(F)ccc1-c1cc(CBr)cc(C(=O)N[C@H](C)c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C22H18BrCl2FN2O/c1-12-7-16(26)4-5-17(12)20-8-14(11-23)9-21(28-20)22(29)27-13(2)15-3-6-18(24)19(25)10-15/h3-10,13H,11H2,1-2H3,(H,27,29)/t13-/m1/s1
InChIKeyYDBREJCYDVJGOG-CYBMUJFWSA-N
MW496.21 g/mol
LogP6.89
Rot. Bonds5

About 4-(bromomethyl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide

4-(bromomethyl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide (PubChem CID 146456188) has the molecular formula C22H18BrCl2FN2O and a molecular weight of 496.21 g/mol. Its IUPAC name is 4-(bromomethyl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide
PubChem CID146456188
Molecular FormulaC22H18BrCl2FN2O
Molecular Weight496.21 g/mol
Exact Mass494.00
IUPAC Name4-(bromomethyl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide
SMILESCc1cc(F)ccc1-c1cc(CBr)cc(C(=O)N[C@H](C)c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C22H18BrCl2FN2O/c1-12-7-16(26)4-5-17(12)20-8-14(11-23)9-21(28-20)22(29)27-13(2)15-3-6-18(24)19(25)10-15/h3-10,13H,11H2,1-2H3,(H,27,29)/t13-/m1/s1
InChIKeyYDBREJCYDVJGOG-CYBMUJFWSA-N
XLogP6.89
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.21
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(bromomethyl)-N-[(3,4-dichlorophenyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide
CID 146456811
4-(bromomethyl)-N-[cyclopropyl-(4-methyl-2-pyridinyl)methyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide
CID 146456450
4-(aminomethyl)-N-[1-(5-chloro-4-methyl-2-pyridinyl)ethyl]-6-[4-fluoro-2-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 146371211
5-chloro-N-[1-(3,4-dichlorophenyl)ethyl]-2-fluorobenzamide
CID 60674629
4-amino-N-[1-(3,4-dichlorophenyl)ethyl]-3-methylbenzamide
CID 61249263
N-[1-(3,4-dichlorophenyl)ethyl]-2-fluoro-5-methylbenzamide
CID 62513333
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]quinoline-2-carboxamide
CID 9467467
2-(aminomethyl)-N-[1-(3,4-dichlorophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 66377096
4-(acetamidomethyl)-N-[1-(3,4-dichlorophenyl)ethyl]benzamide
CID 78804735
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]benzamide
CID 793526
4-amino-N-[1-(3,4-dichlorophenyl)ethyl]-3-fluorobenzamide
CID 63188927
3-(chloromethyl)-N-[1-(3,4-dichlorophenyl)ethyl]benzamide
CID 43470617

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide?
The IUPAC name of 4-(bromomethyl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide (CID 146456188) is 4-(bromomethyl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-(bromomethyl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide?
The canonical SMILES for 4-(bromomethyl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide is Cc1cc(F)ccc1-c1cc(CBr)cc(C(=O)N[C@H](C)c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 4-(bromomethyl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide?
The InChIKey is YDBREJCYDVJGOG-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H18BrCl2FN2O/c1-12-7-16(26)4-5-17(12)20-8-14(11-23)9-21(28-20)22(29)27-13(2)15-3-6-18(24)19(25)10-15/h3-10,13H,11H2,1-2H3,(H,27,29)/t13-/m1/s1.
What are the key properties of 4-(bromomethyl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide?
4-(bromomethyl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide has a molecular weight of 496.21 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-6-(4-fluoro-2-methylphenyl)pyridine-2-carboxamide is sourced from PubChem (CID 146456188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).