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

C29H28F3N5O2 — CID 58366584

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

2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 58366584) has the molecular formula C29H28F3N5O2 and a molecular weight of 535.57 g/mol. Its IUPAC name is 2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 58366584
• Molecular Formula: C29H28F3N5O2
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.22
• IUPAC Name: 2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
• SMILES: COc1cncc(-c2cn(-c3cc(CC(=O)c4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)c1
• InChI: InChI=1S/C29H28F3N5O2/c1-19-5-6-20(11-27(19)37-18-26(34-35-37)23-14-25(39-2)16-33-15-23)12-28(38)22-9-21(17-36-7-3-4-8-36)10-24(13-22)29(30,31)32/h5-6,9-11,13-16,18H,3-4,7-8,12,17H2,1-2H3
• InChIKey: TZMMKQPWJJKUAQ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 73.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone (CID 58366584) is 2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone.

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

The canonical SMILES for 2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone is COc1cncc(-c2cn(-c3cc(CC(=O)c4cc(CN5CCCC5)cc(C(F)(F)F)c4)ccc3C)nn2)c1.

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

The InChIKey is TZMMKQPWJJKUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O2/c1-19-5-6-20(11-27(19)37-18-26(34-35-37)23-14-25(39-2)16-33-15-23)12-28(38)22-9-21(17-36-7-3-4-8-36)10-24(13-22)29(30,31)32/h5-6,9-11,13-16,18H,3-4,7-8,12,17H2,1-2H3.

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

2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 535.57 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-4-methylphenyl]-1-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58366584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).