N-[(R)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide

C20H11BrCl2FN3O — CID 121264381

IUPACN-[(R)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide
SMILESN#Cc1ccc(C(=O)N[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(Br)cn2)cc1F
InChIInChI=1S/C20H11BrCl2FN3O/c21-14-4-6-18(26-10-14)19(11-3-5-15(22)16(23)7-11)27-20(28)12-1-2-13(9-25)17(24)8-12/h1-8,10,19H,(H,27,28)/t19-/m1/s1
InChIKeyXTEYPDFMLGCQTR-LJQANCHMSA-N
MW479.14 g/mol
LogP5.68
Rot. Bonds4

About N-[(R)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide

N-[(R)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide (PubChem CID 121264381) has the molecular formula C20H11BrCl2FN3O and a molecular weight of 479.14 g/mol. Its IUPAC name is N-[(R)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(R)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide
PubChem CID121264381
Molecular FormulaC20H11BrCl2FN3O
Molecular Weight479.14 g/mol
Exact Mass476.94
IUPAC NameN-[(R)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide
SMILESN#Cc1ccc(C(=O)N[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(Br)cn2)cc1F
InChIInChI=1S/C20H11BrCl2FN3O/c21-14-4-6-18(26-10-14)19(11-3-5-15(22)16(23)7-11)27-20(28)12-1-2-13(9-25)17(24)8-12/h1-8,10,19H,(H,27,28)/t19-/m1/s1
InChIKeyXTEYPDFMLGCQTR-LJQANCHMSA-N
XLogP5.68
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.14
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide?
The IUPAC name of N-[(R)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide (CID 121264381) is N-[(R)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide.
What is the SMILES notation for N-[(R)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide?
The canonical SMILES for N-[(R)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide is N#Cc1ccc(C(=O)N[C@H](c2ccc(Cl)c(Cl)c2)c2ccc(Br)cn2)cc1F.
What is the InChIKey of N-[(R)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide?
The InChIKey is XTEYPDFMLGCQTR-LJQANCHMSA-N. The full InChI is InChI=1S/C20H11BrCl2FN3O/c21-14-4-6-18(26-10-14)19(11-3-5-15(22)16(23)7-11)27-20(28)12-1-2-13(9-25)17(24)8-12/h1-8,10,19H,(H,27,28)/t19-/m1/s1.
What are the key properties of N-[(R)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide?
N-[(R)-(5-bromo-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide has a molecular weight of 479.14 g/mol, XLogP of 5.68, 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)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide is sourced from PubChem (CID 121264381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).