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

C29H34BrClF6N6O2 — CID 87407571

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

[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl] acetate;hydrochloride (PubChem CID 87407571) has the molecular formula C29H34BrClF6N6O2 and a molecular weight of 727.98 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;hydrochloride.

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;hydrochloride
• PubChem CID: 87407571
• Molecular Formula: C29H34BrClF6N6O2
• Molecular Weight: 727.98 g/mol
• Exact Mass: 726.15
• IUPAC Name: [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl] acetate;hydrochloride
• SMILES: CCN(CC1CCC(OC(C)=O)CC1)c1ccc(Br)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl
• InChI: InChI=1S/C29H33BrF6N6O2.ClH/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;1H
• InChIKey: GPBGEFWJBPWMNM-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 76.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.98
LogP ≤ 5	7.59
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;hydrochloride?

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;hydrochloride (CID 87407571) is [4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl] acetate;hydrochloride.

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;hydrochloride?

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;hydrochloride is CCN(CC1CCC(OC(C)=O)CC1)c1ccc(Br)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.Cl.

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;hydrochloride?

The InChIKey is GPBGEFWJBPWMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrF6N6O2.ClH/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;1H.

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;hydrochloride?

[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl] acetate;hydrochloride has a molecular weight of 727.98 g/mol, XLogP of 7.59, 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;hydrochloride is sourced from PubChem (CID 87407571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).