methyl 4-[3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperazine-1-carboxylate

C32H34F3N3O3 — CID 20772357

About methyl 4-[3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperazine-1-carboxylate

methyl 4-[3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperazine-1-carboxylate (PubChem CID 20772357) has the molecular formula C32H34F3N3O3 and a molecular weight of 565.64 g/mol. Its IUPAC name is methyl 4-[3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperazine-1-carboxylate
• PubChem CID: 20772357
• Molecular Formula: C32H34F3N3O3
• Molecular Weight: 565.64 g/mol
• Exact Mass: 565.26
• IUPAC Name: methyl 4-[3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperazine-1-carboxylate
• SMILES: COC(=O)N1CCN(C2CCc3ccc(NC(=O)c4cccc(C)c4-c4ccc(C(F)(F)F)cc4)cc3CC2)CC1
• InChI: InChI=1S/C32H34F3N3O3/c1-21-4-3-5-28(29(21)23-6-11-25(12-7-23)32(33,34)35)30(39)36-26-13-8-22-9-14-27(15-10-24(22)20-26)37-16-18-38(19-17-37)31(40)41-2/h3-8,11-13,20,27H,9-10,14-19H2,1-2H3,(H,36,39)
• InChIKey: QPALOIPSDBBOOW-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.64
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperazine-1-carboxylate?

The IUPAC name of methyl 4-[3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperazine-1-carboxylate (CID 20772357) is methyl 4-[3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperazine-1-carboxylate.

What is the SMILES notation for methyl 4-[3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperazine-1-carboxylate?

The canonical SMILES for methyl 4-[3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperazine-1-carboxylate is COC(=O)N1CCN(C2CCc3ccc(NC(=O)c4cccc(C)c4-c4ccc(C(F)(F)F)cc4)cc3CC2)CC1.

What is the InChIKey of methyl 4-[3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperazine-1-carboxylate?

The InChIKey is QPALOIPSDBBOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O3/c1-21-4-3-5-28(29(21)23-6-11-25(12-7-23)32(33,34)35)30(39)36-26-13-8-22-9-14-27(15-10-24(22)20-26)37-16-18-38(19-17-37)31(40)41-2/h3-8,11-13,20,27H,9-10,14-19H2,1-2H3,(H,36,39).

What are the key properties of methyl 4-[3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperazine-1-carboxylate?

methyl 4-[3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperazine-1-carboxylate has a molecular weight of 565.64 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 20772357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).