2-bromo-N-[[4,6-dimethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoyl]benzamide

C22H17BrF3N3O2 — CID 57084434

IUPAC2-bromo-N-[[4,6-dimethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoyl]benzamide
SMILESCc1cc(NC(=O)NC(=O)c2ccccc2Br)nc(C)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17BrF3N3O2/c1-12-10-18(28-21(31)29-20(30)16-8-3-4-9-17(16)23)27-13(2)19(12)14-6-5-7-15(11-14)22(24,25)26/h3-11H,1-2H3,(H2,27,28,29,30,31)
InChIKeyQOMOAUASLCDPRA-UHFFFAOYSA-N
MW492.30 g/mol
LogP6.11
Rot. Bonds3

About 2-bromo-N-[[4,6-dimethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoyl]benzamide

2-bromo-N-[[4,6-dimethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoyl]benzamide (PubChem CID 57084434) has the molecular formula C22H17BrF3N3O2 and a molecular weight of 492.30 g/mol. Its IUPAC name is 2-bromo-N-[[4,6-dimethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[4,6-dimethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoyl]benzamide
PubChem CID57084434
Molecular FormulaC22H17BrF3N3O2
Molecular Weight492.30 g/mol
Exact Mass491.05
IUPAC Name2-bromo-N-[[4,6-dimethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoyl]benzamide
SMILESCc1cc(NC(=O)NC(=O)c2ccccc2Br)nc(C)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H17BrF3N3O2/c1-12-10-18(28-21(31)29-20(30)16-8-3-4-9-17(16)23)27-13(2)19(12)14-6-5-7-15(11-14)22(24,25)26/h3-11H,1-2H3,(H2,27,28,29,30,31)
InChIKeyQOMOAUASLCDPRA-UHFFFAOYSA-N
XLogP6.11
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.30
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4,6-dimethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoyl]benzamide?
The IUPAC name of 2-bromo-N-[[4,6-dimethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoyl]benzamide (CID 57084434) is 2-bromo-N-[[4,6-dimethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[4,6-dimethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoyl]benzamide?
The canonical SMILES for 2-bromo-N-[[4,6-dimethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoyl]benzamide is Cc1cc(NC(=O)NC(=O)c2ccccc2Br)nc(C)c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-N-[[4,6-dimethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoyl]benzamide?
The InChIKey is QOMOAUASLCDPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF3N3O2/c1-12-10-18(28-21(31)29-20(30)16-8-3-4-9-17(16)23)27-13(2)19(12)14-6-5-7-15(11-14)22(24,25)26/h3-11H,1-2H3,(H2,27,28,29,30,31).
What are the key properties of 2-bromo-N-[[4,6-dimethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoyl]benzamide?
2-bromo-N-[[4,6-dimethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoyl]benzamide has a molecular weight of 492.30 g/mol, XLogP of 6.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4,6-dimethyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]carbamoyl]benzamide is sourced from PubChem (CID 57084434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).