5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine

C22H12F6N4 — CID 3608406

IUPAC5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
SMILESFC(F)(F)c1ccc(-c2nc(-c3ccc(C(F)(F)F)nc3)ncc2-c2ccncc2)cc1
InChIInChI=1S/C22H12F6N4/c23-21(24,25)16-4-1-14(2-5-16)19-17(13-7-9-29-10-8-13)12-31-20(32-19)15-3-6-18(30-11-15)22(26,27)28/h1-12H
InChIKeyIONVRFMZKKGTFB-UHFFFAOYSA-N
MW446.35 g/mol
LogP6.31
Rot. Bonds3

About 5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine

5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine (PubChem CID 3608406) has the molecular formula C22H12F6N4 and a molecular weight of 446.35 g/mol. Its IUPAC name is 5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine.

Molecular Properties

Compound Name5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
PubChem CID3608406
Molecular FormulaC22H12F6N4
Molecular Weight446.35 g/mol
Exact Mass446.10
IUPAC Name5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
SMILESFC(F)(F)c1ccc(-c2nc(-c3ccc(C(F)(F)F)nc3)ncc2-c2ccncc2)cc1
InChIInChI=1S/C22H12F6N4/c23-21(24,25)16-4-1-14(2-5-16)19-17(13-7-9-29-10-8-13)12-31-20(32-19)15-3-6-18(30-11-15)22(26,27)28/h1-12H
InChIKeyIONVRFMZKKGTFB-UHFFFAOYSA-N
XLogP6.31
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.35
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The IUPAC name of 5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine (CID 3608406) is 5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine.
What is the SMILES notation for 5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The canonical SMILES for 5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine is FC(F)(F)c1ccc(-c2nc(-c3ccc(C(F)(F)F)nc3)ncc2-c2ccncc2)cc1.
What is the InChIKey of 5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The InChIKey is IONVRFMZKKGTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F6N4/c23-21(24,25)16-4-1-14(2-5-16)19-17(13-7-9-29-10-8-13)12-31-20(32-19)15-3-6-18(30-11-15)22(26,27)28/h1-12H.
What are the key properties of 5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine has a molecular weight of 446.35 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine is sourced from PubChem (CID 3608406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).