1-[4-[[4-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]ethanone

C29H34Cl3N7O2 — CID 166346856

About 1-[4-[[4-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]ethanone

1-[4-[[4-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 166346856) has the molecular formula C29H34Cl3N7O2 and a molecular weight of 619.00 g/mol. Its IUPAC name is 1-[4-[[4-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[4-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]ethanone
• PubChem CID: 166346856
• Molecular Formula: C29H34Cl3N7O2
• Molecular Weight: 619.00 g/mol
• Exact Mass: 617.18
• IUPAC Name: 1-[4-[[4-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(Cc2ccc(C(=O)N3C[C@@H](C)N(Cc4cn(-c5c(Cl)cc(Cl)cc5Cl)nn4)[C@@H](C)C3)cc2)CC1
• InChI: InChI=1S/C29H34Cl3N7O2/c1-19-14-37(29(41)23-6-4-22(5-7-23)16-35-8-10-36(11-9-35)21(3)40)15-20(2)38(19)17-25-18-39(34-33-25)28-26(31)12-24(30)13-27(28)32/h4-7,12-13,18-20H,8-11,14-17H2,1-3H3/t19-,20+
• InChIKey: OBPBRBBGJBKRLN-BGYRXZFFSA-N
• XLogP: 4.63
• TPSA: 77.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.00
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[[4-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]ethanone (CID 166346856) is 1-[4-[[4-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[4-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[4-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc(C(=O)N3C[C@@H](C)N(Cc4cn(-c5c(Cl)cc(Cl)cc5Cl)nn4)[C@@H](C)C3)cc2)CC1.

What is the InChIKey of 1-[4-[[4-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]ethanone?

The InChIKey is OBPBRBBGJBKRLN-BGYRXZFFSA-N. The full InChI is InChI=1S/C29H34Cl3N7O2/c1-19-14-37(29(41)23-6-4-22(5-7-23)16-35-8-10-36(11-9-35)21(3)40)15-20(2)38(19)17-25-18-39(34-33-25)28-26(31)12-24(30)13-27(28)32/h4-7,12-13,18-20H,8-11,14-17H2,1-3H3/t19-,20+.

What are the key properties of 1-[4-[[4-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]ethanone?

1-[4-[[4-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 619.00 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[(3S,5R)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 166346856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).