6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-(2-methoxyethyl)-N-methylpyridine-3-carboxamide

C24H24F6N6O3 — CID 164936041

About 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-(2-methoxyethyl)-N-methylpyridine-3-carboxamide

6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-(2-methoxyethyl)-N-methylpyridine-3-carboxamide (PubChem CID 164936041) has the molecular formula C24H24F6N6O3 and a molecular weight of 558.48 g/mol. Its IUPAC name is 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-(2-methoxyethyl)-N-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-(2-methoxyethyl)-N-methylpyridine-3-carboxamide
• PubChem CID: 164936041
• Molecular Formula: C24H24F6N6O3
• Molecular Weight: 558.48 g/mol
• Exact Mass: 558.18
• IUPAC Name: 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-(2-methoxyethyl)-N-methylpyridine-3-carboxamide
• SMILES: COCCN(C)C(=O)c1ccc(-n2nc(C)nc2[C@H](C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1
• InChI: InChI=1S/C24H24F6N6O3/c1-13(32-21(37)16-9-17(23(25,26)27)11-18(10-16)24(28,29)30)20-33-14(2)34-36(20)19-6-5-15(12-31-19)22(38)35(3)7-8-39-4/h5-6,9-13H,7-8H2,1-4H3,(H,32,37)/t13-/m0/s1
• InChIKey: ZWPCVVMFIYNZTL-ZDUSSCGKSA-N
• XLogP: 4.22
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.48
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-(2-methoxyethyl)-N-methylpyridine-3-carboxamide?

The IUPAC name of 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-(2-methoxyethyl)-N-methylpyridine-3-carboxamide (CID 164936041) is 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-(2-methoxyethyl)-N-methylpyridine-3-carboxamide.

What is the SMILES notation for 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-(2-methoxyethyl)-N-methylpyridine-3-carboxamide?

The canonical SMILES for 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-(2-methoxyethyl)-N-methylpyridine-3-carboxamide is COCCN(C)C(=O)c1ccc(-n2nc(C)nc2[C@H](C)NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc1.

What is the InChIKey of 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-(2-methoxyethyl)-N-methylpyridine-3-carboxamide?

The InChIKey is ZWPCVVMFIYNZTL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H24F6N6O3/c1-13(32-21(37)16-9-17(23(25,26)27)11-18(10-16)24(28,29)30)20-33-14(2)34-36(20)19-6-5-15(12-31-19)22(38)35(3)7-8-39-4/h5-6,9-13H,7-8H2,1-4H3,(H,32,37)/t13-/m0/s1.

What are the key properties of 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-(2-methoxyethyl)-N-methylpyridine-3-carboxamide?

6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-(2-methoxyethyl)-N-methylpyridine-3-carboxamide has a molecular weight of 558.48 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-(2-methoxyethyl)-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 164936041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).