5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine

C21H12F6N6 — CID 86624638

IUPAC5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine
SMILESNc1ccc(-c2cc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)ccn2)cn1
InChIInChI=1S/C21H12F6N6/c22-20(23,24)16-3-1-13(9-30-16)15-8-17(21(25,26)27)33-19(32-15)11-5-6-29-14(7-11)12-2-4-18(28)31-10-12/h1-10H,(H2,28,31)
InChIKeyXWOLECIBHRHRCW-UHFFFAOYSA-N
MW462.36 g/mol
LogP5.28
Rot. Bonds3

About 5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine

5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine (PubChem CID 86624638) has the molecular formula C21H12F6N6 and a molecular weight of 462.36 g/mol. Its IUPAC name is 5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Name5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine
PubChem CID86624638
Molecular FormulaC21H12F6N6
Molecular Weight462.36 g/mol
Exact Mass462.10
IUPAC Name5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine
SMILESNc1ccc(-c2cc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)ccn2)cn1
InChIInChI=1S/C21H12F6N6/c22-20(23,24)16-3-1-13(9-30-16)15-8-17(21(25,26)27)33-19(32-15)11-5-6-29-14(7-11)12-2-4-18(28)31-10-12/h1-10H,(H2,28,31)
InChIKeyXWOLECIBHRHRCW-UHFFFAOYSA-N
XLogP5.28
TPSA90.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.36
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine?
The IUPAC name of 5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine (CID 86624638) is 5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine.
What is the SMILES notation for 5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine?
The canonical SMILES for 5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine is Nc1ccc(-c2cc(-c3nc(-c4ccc(C(F)(F)F)nc4)cc(C(F)(F)F)n3)ccn2)cn1.
What is the InChIKey of 5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine?
The InChIKey is XWOLECIBHRHRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F6N6/c22-20(23,24)16-3-1-13(9-30-16)15-8-17(21(25,26)27)33-19(32-15)11-5-6-29-14(7-11)12-2-4-18(28)31-10-12/h1-10H,(H2,28,31).
What are the key properties of 5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine?
5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine has a molecular weight of 462.36 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(trifluoromethyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-2-yl]-2-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 86624638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).