4-phenyl-2-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]butane-1,4-dione

C22H16F3NO2 — CID 18939019

IUPAC4-phenyl-2-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESO=C(CC(C(=O)c1ccc(C(F)(F)F)cc1)c1ccncc1)c1ccccc1
InChIInChI=1S/C22H16F3NO2/c23-22(24,25)18-8-6-17(7-9-18)21(28)19(15-10-12-26-13-11-15)14-20(27)16-4-2-1-3-5-16/h1-13,19H,14H2
InChIKeyROMIWGQEXKVLAP-UHFFFAOYSA-N
MW383.37 g/mol
LogP5.34
Rot. Bonds6

About 4-phenyl-2-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]butane-1,4-dione

4-phenyl-2-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 18939019) has the molecular formula C22H16F3NO2 and a molecular weight of 383.37 g/mol. Its IUPAC name is 4-phenyl-2-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Name4-phenyl-2-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]butane-1,4-dione
PubChem CID18939019
Molecular FormulaC22H16F3NO2
Molecular Weight383.37 g/mol
Exact Mass383.11
IUPAC Name4-phenyl-2-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESO=C(CC(C(=O)c1ccc(C(F)(F)F)cc1)c1ccncc1)c1ccccc1
InChIInChI=1S/C22H16F3NO2/c23-22(24,25)18-8-6-17(7-9-18)21(28)19(15-10-12-26-13-11-15)14-20(27)16-4-2-1-3-5-16/h1-13,19H,14H2
InChIKeyROMIWGQEXKVLAP-UHFFFAOYSA-N
XLogP5.34
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
The IUPAC name of 4-phenyl-2-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]butane-1,4-dione (CID 18939019) is 4-phenyl-2-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for 4-phenyl-2-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
The canonical SMILES for 4-phenyl-2-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]butane-1,4-dione is O=C(CC(C(=O)c1ccc(C(F)(F)F)cc1)c1ccncc1)c1ccccc1.
What is the InChIKey of 4-phenyl-2-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
The InChIKey is ROMIWGQEXKVLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO2/c23-22(24,25)18-8-6-17(7-9-18)21(28)19(15-10-12-26-13-11-15)14-20(27)16-4-2-1-3-5-16/h1-13,19H,14H2.
What are the key properties of 4-phenyl-2-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]butane-1,4-dione?
4-phenyl-2-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 383.37 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-pyridin-4-yl-1-[4-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 18939019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).