[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl] acetate

C29H33BrF6N6O2 — CID 87407572

About [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl] acetate

[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl] acetate (PubChem CID 87407572) has the molecular formula C29H33BrF6N6O2 and a molecular weight of 691.52 g/mol. Its IUPAC name is [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl] acetate.

Molecular Properties

• Compound Name: [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl] acetate
• PubChem CID: 87407572
• Molecular Formula: C29H33BrF6N6O2
• Molecular Weight: 691.52 g/mol
• Exact Mass: 690.18
• IUPAC Name: [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl] acetate
• SMILES: CCN(CC1CCC(OC(C)=O)CC1)c1ccc(Br)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
• InChI: InChI=1S/C29H33BrF6N6O2/c1-4-41(15-19-5-8-25(9-6-19)44-18(2)43)26-10-7-24(30)13-21(26)17-42(27-37-39-40(3)38-27)16-20-11-22(28(31,32)33)14-23(12-20)29(34,35)36/h7,10-14,19,25H,4-6,8-9,15-17H2,1-3H3
• InChIKey: JSTFBMZOBQVANY-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 76.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.52
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl] acetate?

The IUPAC name of [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl] acetate (CID 87407572) is [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl] acetate.

What is the SMILES notation for [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl] acetate?

The canonical SMILES for [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl] acetate is CCN(CC1CCC(OC(C)=O)CC1)c1ccc(Br)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.

What is the InChIKey of [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl] acetate?

The InChIKey is JSTFBMZOBQVANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrF6N6O2/c1-4-41(15-19-5-8-25(9-6-19)44-18(2)43)26-10-7-24(30)13-21(26)17-42(27-37-39-40(3)38-27)16-20-11-22(28(31,32)33)14-23(12-20)29(34,35)36/h7,10-14,19,25H,4-6,8-9,15-17H2,1-3H3.

What are the key properties of [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl] acetate?

[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl] acetate has a molecular weight of 691.52 g/mol, XLogP of 7.17, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl] acetate is sourced from PubChem (CID 87407572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).