N-(5-bromo-2-pyridinyl)-2-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C25H20BrF3N4O2 — CID 159306635

IUPACN-(5-bromo-2-pyridinyl)-2-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCN1CCN=C1c1ccc(C(=O)Cc2ccc(C(F)(F)F)cc2C(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C25H20BrF3N4O2/c1-33-11-10-30-23(33)16-4-2-15(3-5-16)21(34)12-17-6-7-18(25(27,28)29)13-20(17)24(35)32-22-9-8-19(26)14-31-22/h2-9,13-14H,10-12H2,1H3,(H,31,32,35)
InChIKeyMCYOJDDJVQLFGX-UHFFFAOYSA-N
MW545.36 g/mol
LogP5.23
Rot. Bonds6

About N-(5-bromo-2-pyridinyl)-2-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-(trifluoromethyl)benzamide

N-(5-bromo-2-pyridinyl)-2-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 159306635) has the molecular formula C25H20BrF3N4O2 and a molecular weight of 545.36 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(5-bromo-2-pyridinyl)-2-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID159306635
Molecular FormulaC25H20BrF3N4O2
Molecular Weight545.36 g/mol
Exact Mass544.07
IUPAC NameN-(5-bromo-2-pyridinyl)-2-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCN1CCN=C1c1ccc(C(=O)Cc2ccc(C(F)(F)F)cc2C(=O)Nc2ccc(Br)cn2)cc1
InChIInChI=1S/C25H20BrF3N4O2/c1-33-11-10-30-23(33)16-4-2-15(3-5-16)21(34)12-17-6-7-18(25(27,28)29)13-20(17)24(35)32-22-9-8-19(26)14-31-22/h2-9,13-14H,10-12H2,1H3,(H,31,32,35)
InChIKeyMCYOJDDJVQLFGX-UHFFFAOYSA-N
XLogP5.23
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.36
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 44393197
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Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-2-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-(5-bromo-2-pyridinyl)-2-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 159306635) is N-(5-bromo-2-pyridinyl)-2-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(5-bromo-2-pyridinyl)-2-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CN1CCN=C1c1ccc(C(=O)Cc2ccc(C(F)(F)F)cc2C(=O)Nc2ccc(Br)cn2)cc1.
What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is MCYOJDDJVQLFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrF3N4O2/c1-33-11-10-30-23(33)16-4-2-15(3-5-16)21(34)12-17-6-7-18(25(27,28)29)13-20(17)24(35)32-22-9-8-19(26)14-31-22/h2-9,13-14H,10-12H2,1H3,(H,31,32,35).
What are the key properties of N-(5-bromo-2-pyridinyl)-2-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
N-(5-bromo-2-pyridinyl)-2-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 545.36 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-pyridinyl)-2-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 159306635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).