N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide

C30H26F3N5O — CID 24873330

About N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide

N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide (PubChem CID 24873330) has the molecular formula C30H26F3N5O and a molecular weight of 529.57 g/mol. Its IUPAC name is N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide
• PubChem CID: 24873330
• Molecular Formula: C30H26F3N5O
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.21
• IUPAC Name: N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cncc(CN2CCCC2)c1
• InChI: InChI=1S/C30H26F3N5O/c1-21-4-6-25(13-24(21)7-5-22-12-23(18-35-17-22)19-37-9-2-3-10-37)29(39)36-27-14-26(30(31,32)33)15-28(16-27)38-11-8-34-20-38/h4,6,8,11-18,20H,2-3,9-10,19H2,1H3,(H,36,39)
• InChIKey: CAYIJKSXIUCGLB-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide?

The IUPAC name of N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide (CID 24873330) is N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide.

What is the SMILES notation for N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide?

The canonical SMILES for N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide is Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cncc(CN2CCCC2)c1.

What is the InChIKey of N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide?

The InChIKey is CAYIJKSXIUCGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O/c1-21-4-6-25(13-24(21)7-5-22-12-23(18-35-17-22)19-37-9-2-3-10-37)29(39)36-27-14-26(30(31,32)33)15-28(16-27)38-11-8-34-20-38/h4,6,8,11-18,20H,2-3,9-10,19H2,1H3,(H,36,39).

What are the key properties of N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide?

N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide has a molecular weight of 529.57 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]benzamide is sourced from PubChem (CID 24873330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).