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

C21H18ClF3N2O — CID 44529546

IUPAC3-chloro-2,6-dimethyl-5-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(CCc3ccc(C(F)(F)F)cc3)nc2)c(=O)c1Cl
InChIInChI=1S/C21H18ClF3N2O/c1-12-18(20(28)19(22)13(2)27-12)15-6-10-17(26-11-15)9-5-14-3-7-16(8-4-14)21(23,24)25/h3-4,6-8,10-11H,5,9H2,1-2H3,(H,27,28)
InChIKeyXZBGAEGFPVSFBW-UHFFFAOYSA-N
MW406.84 g/mol
LogP5.51
Rot. Bonds4

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

3-chloro-2,6-dimethyl-5-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyridin-4-one (PubChem CID 44529546) has the molecular formula C21H18ClF3N2O and a molecular weight of 406.84 g/mol. Its IUPAC name is 3-chloro-2,6-dimethyl-5-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-chloro-2,6-dimethyl-5-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyridin-4-one
PubChem CID44529546
Molecular FormulaC21H18ClF3N2O
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC Name3-chloro-2,6-dimethyl-5-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyridin-4-one
SMILESCc1[nH]c(C)c(-c2ccc(CCc3ccc(C(F)(F)F)cc3)nc2)c(=O)c1Cl
InChIInChI=1S/C21H18ClF3N2O/c1-12-18(20(28)19(22)13(2)27-12)15-6-10-17(26-11-15)9-5-14-3-7-16(8-4-14)21(23,24)25/h3-4,6-8,10-11H,5,9H2,1-2H3,(H,27,28)
InChIKeyXZBGAEGFPVSFBW-UHFFFAOYSA-N
XLogP5.51
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.84
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,6-dimethyl-5-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyridin-4-one?
The IUPAC name of 3-chloro-2,6-dimethyl-5-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyridin-4-one (CID 44529546) is 3-chloro-2,6-dimethyl-5-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyridin-4-one.
What is the SMILES notation for 3-chloro-2,6-dimethyl-5-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyridin-4-one?
The canonical SMILES for 3-chloro-2,6-dimethyl-5-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyridin-4-one is Cc1[nH]c(C)c(-c2ccc(CCc3ccc(C(F)(F)F)cc3)nc2)c(=O)c1Cl.
What is the InChIKey of 3-chloro-2,6-dimethyl-5-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyridin-4-one?
The InChIKey is XZBGAEGFPVSFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N2O/c1-12-18(20(28)19(22)13(2)27-12)15-6-10-17(26-11-15)9-5-14-3-7-16(8-4-14)21(23,24)25/h3-4,6-8,10-11H,5,9H2,1-2H3,(H,27,28).
What are the key properties of 3-chloro-2,6-dimethyl-5-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyridin-4-one?
3-chloro-2,6-dimethyl-5-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyridin-4-one has a molecular weight of 406.84 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,6-dimethyl-5-[6-[2-[4-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]-1H-pyridin-4-one is sourced from PubChem (CID 44529546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).