N-[3-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide

C58H66F6N16O4 — CID 159447383

About N-[3-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide

N-[3-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 159447383) has the molecular formula C58H66F6N16O4 and a molecular weight of 1165.26 g/mol. Its IUPAC name is N-[3-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 159447383
• Molecular Formula: C58H66F6N16O4
• Molecular Weight: 1165.26 g/mol
• Exact Mass: 1164.54
• IUPAC Name: N-[3-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: COc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)cc1N1CCC(N(C)C)CC1.COc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)cc1N1CCN(C)CC1
• InChI: InChI=1S/C30H35F3N8O2.C28H31F3N8O2/c1-18-7-8-20(13-26(18)41-17-25(36-37-41)23-16-34-39(5)19(23)2)29(42)35-24-14-21(30(31,32)33)15-27(28(24)43-6)40-11-9-22(10-12-40)38(3)4;1-17-6-7-19(12-24(17)39-16-23(34-35-39)21-15-32-37(4)18(21)2)27(40)33-22-13-20(28(29,30)31)14-25(26(22)41-5)38-10-8-36(3)9-11-38/h7-8,13-17,22H,9-12H2,1-6H3,(H,35,42);6-7,12-16H,8-11H2,1-5H3,(H,33,40)
• InChIKey: LSXUBFREUWXJOW-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 186.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.26
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of N-[3-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 159447383) is N-[3-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for N-[3-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The canonical SMILES for N-[3-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is COc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)cc1N1CCC(N(C)C)CC1.COc1c(NC(=O)c2ccc(C)c(-n3cc(-c4cnn(C)c4C)nn3)c2)cc(C(F)(F)F)cc1N1CCN(C)CC1.

What is the InChIKey of N-[3-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is LSXUBFREUWXJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N8O2.C28H31F3N8O2/c1-18-7-8-20(13-26(18)41-17-25(36-37-41)23-16-34-39(5)19(23)2)29(42)35-24-14-21(30(31,32)33)15-27(28(24)43-6)40-11-9-22(10-12-40)38(3)4;1-17-6-7-19(12-24(17)39-16-23(34-35-39)21-15-32-37(4)18(21)2)27(40)33-22-13-20(28(29,30)31)14-25(26(22)41-5)38-10-8-36(3)9-11-38/h7-8,13-17,22H,9-12H2,1-6H3,(H,35,42);6-7,12-16H,8-11H2,1-5H3,(H,33,40).

What are the key properties of N-[3-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide?

N-[3-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 1165.26 g/mol, XLogP of 9.41, 13 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[2-methoxy-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 159447383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).