N-[[4-[(4-cyanophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide

C29H22F2N6O — CID 10142164

About N-[[4-[(4-cyanophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide

N-[[4-[(4-cyanophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide (PubChem CID 10142164) has the molecular formula C29H22F2N6O and a molecular weight of 508.53 g/mol. Its IUPAC name is N-[[4-[(4-cyanophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[(4-cyanophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide
• PubChem CID: 10142164
• Molecular Formula: C29H22F2N6O
• Molecular Weight: 508.53 g/mol
• Exact Mass: 508.18
• IUPAC Name: N-[[4-[(4-cyanophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide
• SMILES: Cc1nnc(CN(Cc2ccc(F)cc2F)C(=O)c2ccc3ccccc3n2)n1Cc1ccc(C#N)cc1
• InChI: InChI=1S/C29H22F2N6O/c1-19-34-35-28(37(19)16-21-8-6-20(15-32)7-9-21)18-36(17-23-10-12-24(30)14-25(23)31)29(38)27-13-11-22-4-2-3-5-26(22)33-27/h2-14H,16-18H2,1H3
• InChIKey: FLBYMAWUXCWVAF-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 87.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.53
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-cyanophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide?

The IUPAC name of N-[[4-[(4-cyanophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide (CID 10142164) is N-[[4-[(4-cyanophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide.

What is the SMILES notation for N-[[4-[(4-cyanophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide?

The canonical SMILES for N-[[4-[(4-cyanophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide is Cc1nnc(CN(Cc2ccc(F)cc2F)C(=O)c2ccc3ccccc3n2)n1Cc1ccc(C#N)cc1.

What is the InChIKey of N-[[4-[(4-cyanophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide?

The InChIKey is FLBYMAWUXCWVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N6O/c1-19-34-35-28(37(19)16-21-8-6-20(15-32)7-9-21)18-36(17-23-10-12-24(30)14-25(23)31)29(38)27-13-11-22-4-2-3-5-26(22)33-27/h2-14H,16-18H2,1H3.

What are the key properties of N-[[4-[(4-cyanophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide?

N-[[4-[(4-cyanophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide has a molecular weight of 508.53 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4-cyanophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]methyl]-N-[(2,4-difluorophenyl)methyl]quinoline-2-carboxamide is sourced from PubChem (CID 10142164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).