3-[6-[2,4-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one

C20H13BrF6N2O — CID 44529497

IUPAC3-[6-[2,4-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nc2)c(=O)c1Br
InChIInChI=1S/C20H13BrF6N2O/c1-9-16(18(30)17(21)10(2)29-9)11-3-6-15(28-8-11)13-5-4-12(19(22,23)24)7-14(13)20(25,26)27/h3-8H,1-2H3,(H,29,30)
InChIKeyKHEXLIPZWHUSCX-UHFFFAOYSA-N
MW491.23 g/mol
LogP6.52
Rot. Bonds2

About 3-[6-[2,4-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one

3-[6-[2,4-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one (PubChem CID 44529497) has the molecular formula C20H13BrF6N2O and a molecular weight of 491.23 g/mol. Its IUPAC name is 3-[6-[2,4-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[6-[2,4-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one
PubChem CID44529497
Molecular FormulaC20H13BrF6N2O
Molecular Weight491.23 g/mol
Exact Mass490.01
IUPAC Name3-[6-[2,4-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nc2)c(=O)c1Br
InChIInChI=1S/C20H13BrF6N2O/c1-9-16(18(30)17(21)10(2)29-9)11-3-6-15(28-8-11)13-5-4-12(19(22,23)24)7-14(13)20(25,26)27/h3-8H,1-2H3,(H,29,30)
InChIKeyKHEXLIPZWHUSCX-UHFFFAOYSA-N
XLogP6.52
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.23
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2,4-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one?
The IUPAC name of 3-[6-[2,4-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one (CID 44529497) is 3-[6-[2,4-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one.
What is the SMILES notation for 3-[6-[2,4-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one?
The canonical SMILES for 3-[6-[2,4-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one is Cc1[nH]c(C)c(-c2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nc2)c(=O)c1Br.
What is the InChIKey of 3-[6-[2,4-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one?
The InChIKey is KHEXLIPZWHUSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF6N2O/c1-9-16(18(30)17(21)10(2)29-9)11-3-6-15(28-8-11)13-5-4-12(19(22,23)24)7-14(13)20(25,26)27/h3-8H,1-2H3,(H,29,30).
What are the key properties of 3-[6-[2,4-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one?
3-[6-[2,4-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one has a molecular weight of 491.23 g/mol, XLogP of 6.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2,4-bis(trifluoromethyl)phenyl]-3-pyridinyl]-5-bromo-2,6-dimethyl-1H-pyridin-4-one is sourced from PubChem (CID 44529497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).