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

C25H29FN8O — CID 72699760

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

N-[2-(dimethylamino)ethyl]-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide (PubChem CID 72699760) has the molecular formula C25H29FN8O and a molecular weight of 476.56 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
• PubChem CID: 72699760
• Molecular Formula: C25H29FN8O
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.24
• IUPAC Name: N-[2-(dimethylamino)ethyl]-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(CCN(C)C)[C@@H](C)Cn2cc(-c3ccc(F)cc3)nn2)c1
• InChI: InChI=1S/C25H29FN8O/c1-18-5-10-24(34-27-11-12-28-34)22(15-18)25(35)33(14-13-31(3)4)19(2)16-32-17-23(29-30-32)20-6-8-21(26)9-7-20/h5-12,15,17,19H,13-14,16H2,1-4H3/t19-/m0/s1
• InChIKey: OISJINIUZFVDEM-IBGZPJMESA-N
• XLogP: 3.07
• TPSA: 84.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide (CID 72699760) is N-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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(CCN(C)C)[C@@H](C)Cn2cc(-c3ccc(F)cc3)nn2)c1.

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

The InChIKey is OISJINIUZFVDEM-IBGZPJMESA-N. The full InChI is InChI=1S/C25H29FN8O/c1-18-5-10-24(34-27-11-12-28-34)22(15-18)25(35)33(14-13-31(3)4)19(2)16-32-17-23(29-30-32)20-6-8-21(26)9-7-20/h5-12,15,17,19H,13-14,16H2,1-4H3/t19-/m0/s1.

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

N-[2-(dimethylamino)ethyl]-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide has a molecular weight of 476.56 g/mol, XLogP of 3.07, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-[(2S)-1-[4-(4-fluorophenyl)triazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 72699760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).