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

C23H23F6N7O2 — CID 156721444

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

6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-(dimethylamino)-1,2,4-triazol-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 156721444) has the molecular formula C23H23F6N7O2 and a molecular weight of 543.47 g/mol. Its IUPAC name is 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-(dimethylamino)-1,2,4-triazol-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-(dimethylamino)-1,2,4-triazol-1-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 156721444
• Molecular Formula: C23H23F6N7O2
• Molecular Weight: 543.47 g/mol
• Exact Mass: 543.18
• IUPAC Name: 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-(dimethylamino)-1,2,4-triazol-1-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: C[C@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc(N(C)C)nn1-c1ccc(C(=O)N(C)C)cn1
• InChI: InChI=1S/C23H23F6N7O2/c1-12(31-19(37)14-8-15(22(24,25)26)10-16(9-14)23(27,28)29)18-32-21(35(4)5)33-36(18)17-7-6-13(11-30-17)20(38)34(2)3/h6-12H,1-5H3,(H,31,37)/t12-/m0/s1
• InChIKey: SMZKCUHVXJHPBB-LBPRGKRZSA-N
• XLogP: 3.96
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.47
LogP ≤ 5	3.96
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-(dimethylamino)-1,2,4-triazol-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-(dimethylamino)-1,2,4-triazol-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 156721444) is 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-(dimethylamino)-1,2,4-triazol-1-yl]-N,N-dimethylpyridine-3-carboxamide.

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

The canonical SMILES for 6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-(dimethylamino)-1,2,4-triazol-1-yl]-N,N-dimethylpyridine-3-carboxamide is C[C@H](NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc(N(C)C)nn1-c1ccc(C(=O)N(C)C)cn1.

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

The InChIKey is SMZKCUHVXJHPBB-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H23F6N7O2/c1-12(31-19(37)14-8-15(22(24,25)26)10-16(9-14)23(27,28)29)18-32-21(35(4)5)33-36(18)17-7-6-13(11-30-17)20(38)34(2)3/h6-12H,1-5H3,(H,31,37)/t12-/m0/s1.

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

6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-(dimethylamino)-1,2,4-triazol-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 543.47 g/mol, XLogP of 3.96, 6 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-(dimethylamino)-1,2,4-triazol-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 156721444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).