2-[4-(difluoromethyl)phenyl]-4-(4-fluorophenyl)-6-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine

C53H31F3N6O — CID 154613934

IUPAC2-[4-(difluoromethyl)phenyl]-4-(4-fluorophenyl)-6-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine
SMILESFc1ccc(-c2nc(-c3ccc(C(F)F)cc3)nc(-c3cccc(-c4cccc(-c5cc(-c6ccccn6)nc(-c6ccc7oc8ccc9ccccc9c8c7c6)n5)c4)c3)n2)cc1
InChIInChI=1S/C53H31F3N6O/c54-40-22-18-34(19-23-40)51-60-50(33-16-14-32(15-17-33)49(55)56)61-53(62-51)38-11-6-9-36(28-38)35-8-5-10-37(27-35)44-30-45(43-13-3-4-26-57-43)59-52(58-44)39-21-24-46-42(29-39)48-41-12-2-1-7-31(41)20-25-47(48)63-46/h1-30,49H
InChIKeyCETSDMHEQTXYBS-UHFFFAOYSA-N
MW824.87 g/mol
LogP13.85
Rot. Bonds8

About 2-[4-(difluoromethyl)phenyl]-4-(4-fluorophenyl)-6-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine

2-[4-(difluoromethyl)phenyl]-4-(4-fluorophenyl)-6-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine (PubChem CID 154613934) has the molecular formula C53H31F3N6O and a molecular weight of 824.87 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)phenyl]-4-(4-fluorophenyl)-6-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(difluoromethyl)phenyl]-4-(4-fluorophenyl)-6-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine
PubChem CID154613934
Molecular FormulaC53H31F3N6O
Molecular Weight824.87 g/mol
Exact Mass824.25
IUPAC Name2-[4-(difluoromethyl)phenyl]-4-(4-fluorophenyl)-6-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine
SMILESFc1ccc(-c2nc(-c3ccc(C(F)F)cc3)nc(-c3cccc(-c4cccc(-c5cc(-c6ccccn6)nc(-c6ccc7oc8ccc9ccccc9c8c7c6)n5)c4)c3)n2)cc1
InChIInChI=1S/C53H31F3N6O/c54-40-22-18-34(19-23-40)51-60-50(33-16-14-32(15-17-33)49(55)56)61-53(62-51)38-11-6-9-36(28-38)35-8-5-10-37(27-35)44-30-45(43-13-3-4-26-57-43)59-52(58-44)39-21-24-46-42(29-39)48-41-12-2-1-7-31(41)20-25-47(48)63-46/h1-30,49H
InChIKeyCETSDMHEQTXYBS-UHFFFAOYSA-N
XLogP13.85
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.87
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-(difluoromethyl)phenyl]-4-(4-fluorophenyl)-6-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethyl)phenyl]-4-(4-fluorophenyl)-6-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine?
The IUPAC name of 2-[4-(difluoromethyl)phenyl]-4-(4-fluorophenyl)-6-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine (CID 154613934) is 2-[4-(difluoromethyl)phenyl]-4-(4-fluorophenyl)-6-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine.
What is the SMILES notation for 2-[4-(difluoromethyl)phenyl]-4-(4-fluorophenyl)-6-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine?
The canonical SMILES for 2-[4-(difluoromethyl)phenyl]-4-(4-fluorophenyl)-6-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine is Fc1ccc(-c2nc(-c3ccc(C(F)F)cc3)nc(-c3cccc(-c4cccc(-c5cc(-c6ccccn6)nc(-c6ccc7oc8ccc9ccccc9c8c7c6)n5)c4)c3)n2)cc1.
What is the InChIKey of 2-[4-(difluoromethyl)phenyl]-4-(4-fluorophenyl)-6-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine?
The InChIKey is CETSDMHEQTXYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31F3N6O/c54-40-22-18-34(19-23-40)51-60-50(33-16-14-32(15-17-33)49(55)56)61-53(62-51)38-11-6-9-36(28-38)35-8-5-10-37(27-35)44-30-45(43-13-3-4-26-57-43)59-52(58-44)39-21-24-46-42(29-39)48-41-12-2-1-7-31(41)20-25-47(48)63-46/h1-30,49H.
What are the key properties of 2-[4-(difluoromethyl)phenyl]-4-(4-fluorophenyl)-6-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine?
2-[4-(difluoromethyl)phenyl]-4-(4-fluorophenyl)-6-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine has a molecular weight of 824.87 g/mol, XLogP of 13.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)phenyl]-4-(4-fluorophenyl)-6-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 154613934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).