N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]ethynyl]-4-methylbenzamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide

C52H41F6N13O4 — CID 161214999

About N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]ethynyl]-4-methylbenzamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide

N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]ethynyl]-4-methylbenzamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 161214999) has the molecular formula C52H41F6N13O4 and a molecular weight of 1025.97 g/mol. Its IUPAC name is N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]ethynyl]-4-methylbenzamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]ethynyl]-4-methylbenzamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 161214999
• Molecular Formula: C52H41F6N13O4
• Molecular Weight: 1025.97 g/mol
• Exact Mass: 1025.33
• IUPAC Name: N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]ethynyl]-4-methylbenzamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(-n3cnc(C#N)c3)cc(C(F)(F)F)n2)cc1C#Cc1cnc(NC(=O)CN(C)C)o1.Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(C#Cc4cncn4C)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C27H21F3N8O3.C25H20F3N5O/c1-16-4-5-18(8-17(16)6-7-21-12-32-26(41-21)36-24(39)14-37(2)3)25(40)35-23-10-20(9-22(34-23)27(28,29)30)38-13-19(11-31)33-15-38;1-16-4-6-21(9-18(16)5-7-22-12-29-14-32(22)3)31-24(34)19-8-20(25(26,27)28)11-23(10-19)33-13-17(2)30-15-33/h4-5,8-10,12-13,15H,14H2,1-3H3,(H,32,36,39)(H,34,35,40);4,6,8-15H,1-3H3,(H,31,34)
• InChIKey: UWSVOCISBWFYSN-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 206.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1025.97
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]ethynyl]-4-methylbenzamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]ethynyl]-4-methylbenzamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide (CID 161214999) is N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]ethynyl]-4-methylbenzamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]ethynyl]-4-methylbenzamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]ethynyl]-4-methylbenzamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide is Cc1ccc(C(=O)Nc2cc(-n3cnc(C#N)c3)cc(C(F)(F)F)n2)cc1C#Cc1cnc(NC(=O)CN(C)C)o1.Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(C#Cc4cncn4C)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]ethynyl]-4-methylbenzamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide?

The InChIKey is UWSVOCISBWFYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N8O3.C25H20F3N5O/c1-16-4-5-18(8-17(16)6-7-21-12-32-26(41-21)36-24(39)14-37(2)3)25(40)35-23-10-20(9-22(34-23)27(28,29)30)38-13-19(11-31)33-15-38;1-16-4-6-21(9-18(16)5-7-22-12-29-14-32(22)3)31-24(34)19-8-20(25(26,27)28)11-23(10-19)33-13-17(2)30-15-33/h4-5,8-10,12-13,15H,14H2,1-3H3,(H,32,36,39)(H,34,35,40);4,6,8-15H,1-3H3,(H,31,34).

What are the key properties of N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]ethynyl]-4-methylbenzamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide?

N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]ethynyl]-4-methylbenzamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 1025.97 g/mol, XLogP of 8.50, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-cyanoimidazol-1-yl)-6-(trifluoromethyl)-2-pyridinyl]-3-[2-[2-[[2-(dimethylamino)acetyl]amino]-1,3-oxazol-5-yl]ethynyl]-4-methylbenzamide;3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[2-(3-methylimidazol-4-yl)ethynyl]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 161214999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).