1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1,4-xylene

C35H29F6N3O — CID 123401884

About 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1,4-xylene

1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1,4-xylene (PubChem CID 123401884) has the molecular formula C35H29F6N3O and a molecular weight of 621.63 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1,4-xylene.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1,4-xylene
• PubChem CID: 123401884
• Molecular Formula: C35H29F6N3O
• Molecular Weight: 621.63 g/mol
• Exact Mass: 621.22
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1,4-xylene
• SMILES: Cc1ccc(C)cc1.Cc1ccc(CC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C27H19F6N3O.C8H10/c1-16-4-5-17(9-19(16)13-25-35-8-6-23(36-25)18-3-2-7-34-15-18)10-24(37)20-11-21(26(28,29)30)14-22(12-20)27(31,32)33;1-7-3-5-8(2)6-4-7/h2-9,11-12,14-15H,10,13H2,1H3;3-6H,1-2H3
• InChIKey: GMWBQZIWQGSWAE-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 55.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.63
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1,4-xylene?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1,4-xylene (CID 123401884) is 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1,4-xylene.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1,4-xylene?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1,4-xylene is Cc1ccc(C)cc1.Cc1ccc(CC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1.

What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1,4-xylene?

The InChIKey is GMWBQZIWQGSWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F6N3O.C8H10/c1-16-4-5-17(9-19(16)13-25-35-8-6-23(36-25)18-3-2-7-34-15-18)10-24(37)20-11-21(26(28,29)30)14-22(12-20)27(31,32)33;1-7-3-5-8(2)6-4-7/h2-9,11-12,14-15H,10,13H2,1H3;3-6H,1-2H3.

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1,4-xylene?

1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1,4-xylene has a molecular weight of 621.63 g/mol, XLogP of 9.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone;1,4-xylene is sourced from PubChem (CID 123401884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).