1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone

C27H26F3N5O2 — CID 58366428

About 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone

1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone (PubChem CID 58366428) has the molecular formula C27H26F3N5O2 and a molecular weight of 509.53 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone
• PubChem CID: 58366428
• Molecular Formula: C27H26F3N5O2
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.20
• IUPAC Name: 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone
• SMILES: COc1cncc(-c2cn(-c3cc(CC(=O)c4cc(CN(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)c1
• InChI: InChI=1S/C27H26F3N5O2/c1-17-5-6-18(9-25(17)35-16-24(32-33-35)21-12-23(37-4)14-31-13-21)10-26(36)20-7-19(15-34(2)3)8-22(11-20)27(28,29)30/h5-9,11-14,16H,10,15H2,1-4H3
• InChIKey: KAYSSJMENOTBFQ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 73.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone?

The IUPAC name of 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone (CID 58366428) is 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone.

What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone?

The canonical SMILES for 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone is COc1cncc(-c2cn(-c3cc(CC(=O)c4cc(CN(C)C)cc(C(F)(F)F)c4)ccc3C)nn2)c1.

What is the InChIKey of 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone?

The InChIKey is KAYSSJMENOTBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O2/c1-17-5-6-18(9-25(17)35-16-24(32-33-35)21-12-23(37-4)14-31-13-21)10-26(36)20-7-19(15-34(2)3)8-22(11-20)27(28,29)30/h5-9,11-14,16H,10,15H2,1-4H3.

What are the key properties of 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone?

1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone has a molecular weight of 509.53 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]ethanone is sourced from PubChem (CID 58366428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).