N-[(R)-(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-methylbenzamide

C21H15BrClN3O — CID 121264758

IUPACN-[(R)-(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-methylbenzamide
SMILESCc1cc(C(=O)N[C@H](c2ccc(Cl)cc2)c2ccc(Br)cn2)ccc1C#N
InChIInChI=1S/C21H15BrClN3O/c1-13-10-15(2-3-16(13)11-24)21(27)26-20(14-4-7-18(23)8-5-14)19-9-6-17(22)12-25-19/h2-10,12,20H,1H3,(H,26,27)/t20-/m1/s1
InChIKeyRZTHRTLQGQMQRP-HXUWFJFHSA-N
MW440.73 g/mol
LogP5.20
Rot. Bonds4

About N-[(R)-(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-methylbenzamide

N-[(R)-(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-methylbenzamide (PubChem CID 121264758) has the molecular formula C21H15BrClN3O and a molecular weight of 440.73 g/mol. Its IUPAC name is N-[(R)-(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-methylbenzamide.

Molecular Properties

Compound NameN-[(R)-(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-methylbenzamide
PubChem CID121264758
Molecular FormulaC21H15BrClN3O
Molecular Weight440.73 g/mol
Exact Mass439.01
IUPAC NameN-[(R)-(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-methylbenzamide
SMILESCc1cc(C(=O)N[C@H](c2ccc(Cl)cc2)c2ccc(Br)cn2)ccc1C#N
InChIInChI=1S/C21H15BrClN3O/c1-13-10-15(2-3-16(13)11-24)21(27)26-20(14-4-7-18(23)8-5-14)19-9-6-17(22)12-25-19/h2-10,12,20H,1H3,(H,26,27)/t20-/m1/s1
InChIKeyRZTHRTLQGQMQRP-HXUWFJFHSA-N
XLogP5.20
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.73
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(S)-(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-5-cyanofuran-2-carboxamide
CID 130288152
3-chloro-N-[(S)-(3-chloro-4-fluorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyanobenzamide
CID 130288359
N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 130288340
1-N-[(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-N,3-N-dimethylbenzene-1,3-dicarboxamide
CID 145056400
N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide
CID 130288434
N-[(S)-(5-chloro-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide
CID 130288151
N-[(4-chlorophenyl)-(6-chloro-3-pyridinyl)methyl]-4-cyano-3-fluorobenzamide
CID 121264422
N-[(S)-(3-chloro-5-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 130288163
N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-(2-hydroxyethoxy)-3-methylbenzamide
CID 130288596
N-[(4-chlorophenyl)-(4-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide;N-[(4-chlorophenyl)-(4-methyl-2-pyridinyl)methyl]-4-cyano-3-methylbenzamide;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-[2-(dimethylamino)-2-oxoethoxy]benzamide;N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-3-cyano-4-(2-hydroxyethoxy)benzamide
CID 162164311
3-chloro-N-[(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-fluorobenzamide
CID 145056345
4-chloro-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-3-methylbenzamide
CID 130288181

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-methylbenzamide?
The IUPAC name of N-[(R)-(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-methylbenzamide (CID 121264758) is N-[(R)-(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-methylbenzamide.
What is the SMILES notation for N-[(R)-(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-methylbenzamide?
The canonical SMILES for N-[(R)-(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-methylbenzamide is Cc1cc(C(=O)N[C@H](c2ccc(Cl)cc2)c2ccc(Br)cn2)ccc1C#N.
What is the InChIKey of N-[(R)-(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-methylbenzamide?
The InChIKey is RZTHRTLQGQMQRP-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H15BrClN3O/c1-13-10-15(2-3-16(13)11-24)21(27)26-20(14-4-7-18(23)8-5-14)19-9-6-17(22)12-25-19/h2-10,12,20H,1H3,(H,26,27)/t20-/m1/s1.
What are the key properties of N-[(R)-(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-methylbenzamide?
N-[(R)-(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-methylbenzamide has a molecular weight of 440.73 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(5-bromo-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-methylbenzamide is sourced from PubChem (CID 121264758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).