N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide

C24H23FN8O — CID 118021085

About N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide

N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide (PubChem CID 118021085) has the molecular formula C24H23FN8O and a molecular weight of 458.50 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
• PubChem CID: 118021085
• Molecular Formula: C24H23FN8O
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.20
• IUPAC Name: N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
• SMILES: Cc1ccc(-n2nccn2)c(C(=O)N(CCC#N)[C@@H](C)Cn2cc(-c3ccc(F)cc3)nn2)c1
• InChI: InChI=1S/C24H23FN8O/c1-17-4-9-23(33-27-11-12-28-33)21(14-17)24(34)32(13-3-10-26)18(2)15-31-16-22(29-30-31)19-5-7-20(25)8-6-19/h4-9,11-12,14,16,18H,3,13,15H2,1-2H3/t18-/m0/s1
• InChIKey: RFSASHSMYRJCPF-SFHVURJKSA-N
• XLogP: 3.42
• TPSA: 105.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.50
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide?

The IUPAC name of N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide (CID 118021085) is N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide.

What is the SMILES notation for N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide?

The canonical SMILES for N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide is Cc1ccc(-n2nccn2)c(C(=O)N(CCC#N)[C@@H](C)Cn2cc(-c3ccc(F)cc3)nn2)c1.

What is the InChIKey of N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide?

The InChIKey is RFSASHSMYRJCPF-SFHVURJKSA-N. The full InChI is InChI=1S/C24H23FN8O/c1-17-4-9-23(33-27-11-12-28-33)21(14-17)24(34)32(13-3-10-26)18(2)15-31-16-22(29-30-31)19-5-7-20(25)8-6-19/h4-9,11-12,14,16,18H,3,13,15H2,1-2H3/t18-/m0/s1.

What are the key properties of N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide?

N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide has a molecular weight of 458.50 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 118021085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).