N-[3-(3,3-dimethylbutyl)-4-methyl-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]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide

C57H63F6N13O2 — CID 159423316

About N-[3-(3,3-dimethylbutyl)-4-methyl-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]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide

N-[3-(3,3-dimethylbutyl)-4-methyl-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]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 159423316) has the molecular formula C57H63F6N13O2 and a molecular weight of 1076.21 g/mol. Its IUPAC name is N-[3-(3,3-dimethylbutyl)-4-methyl-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]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[3-(3,3-dimethylbutyl)-4-methyl-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]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 159423316
• Molecular Formula: C57H63F6N13O2
• Molecular Weight: 1076.21 g/mol
• Exact Mass: 1075.51
• IUPAC Name: N-[3-(3,3-dimethylbutyl)-4-methyl-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]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(CCC(C)(C)C)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(C(=O)Nc2cc(CN3CCCC3)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C29H33F3N6O.C28H30F3N7O/c1-17-8-9-21(13-26(17)38-16-25(35-36-38)23-15-33-37(7)19(23)3)27(39)34-22-12-20(10-11-28(4,5)6)18(2)24(14-22)29(30,31)32;1-17-7-8-20(12-26(17)38-16-25(34-35-38)23-14-32-36(4)19(23)3)27(39)33-22-11-21(15-37-9-5-6-10-37)18(2)24(13-22)28(29,30)31/h8-9,12-16H,10-11H2,1-7H3,(H,34,39);7-8,11-14,16H,5-6,9-10,15H2,1-4H3,(H,33,39)
• InChIKey: LQAMQOAIRZZYFX-UHFFFAOYSA-N
• XLogP: 12.30
• TPSA: 158.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1076.21
LogP ≤ 5	12.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,3-dimethylbutyl)-4-methyl-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]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of N-[3-(3,3-dimethylbutyl)-4-methyl-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]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide (CID 159423316) is N-[3-(3,3-dimethylbutyl)-4-methyl-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]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for N-[3-(3,3-dimethylbutyl)-4-methyl-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]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for N-[3-(3,3-dimethylbutyl)-4-methyl-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]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(CCC(C)(C)C)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.Cc1ccc(C(=O)Nc2cc(CN3CCCC3)c(C)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.

What is the InChIKey of N-[3-(3,3-dimethylbutyl)-4-methyl-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]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is LQAMQOAIRZZYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O.C28H30F3N7O/c1-17-8-9-21(13-26(17)38-16-25(35-36-38)23-15-33-37(7)19(23)3)27(39)34-22-12-20(10-11-28(4,5)6)18(2)24(14-22)29(30,31)32;1-17-7-8-20(12-26(17)38-16-25(34-35-38)23-14-32-36(4)19(23)3)27(39)33-22-11-21(15-37-9-5-6-10-37)18(2)24(13-22)28(29,30)31/h8-9,12-16H,10-11H2,1-7H3,(H,34,39);7-8,11-14,16H,5-6,9-10,15H2,1-4H3,(H,33,39).

What are the key properties of N-[3-(3,3-dimethylbutyl)-4-methyl-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]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide?

N-[3-(3,3-dimethylbutyl)-4-methyl-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]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 1076.21 g/mol, XLogP of 12.30, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,3-dimethylbutyl)-4-methyl-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]-4-methyl-N-[4-methyl-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 159423316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).