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

C29H33BrF6N6O2 — CID 59658014

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

2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]acetic acid (PubChem CID 59658014) has the molecular formula C29H33BrF6N6O2 and a molecular weight of 691.52 g/mol. Its IUPAC name is 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]acetic acid
• PubChem CID: 59658014
• Molecular Formula: C29H33BrF6N6O2
• Molecular Weight: 691.52 g/mol
• Exact Mass: 690.18
• IUPAC Name: 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]acetic acid
• SMILES: CCN(CC1CCC(CC(=O)O)CC1)c1ccc(Br)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
• InChI: InChI=1S/C29H33BrF6N6O2/c1-3-41(15-19-6-4-18(5-7-19)12-26(43)44)25-9-8-24(30)13-21(25)17-42(27-37-39-40(2)38-27)16-20-10-22(28(31,32)33)14-23(11-20)29(34,35)36/h8-11,13-14,18-19H,3-7,12,15-17H2,1-2H3,(H,43,44)
• InChIKey: WLUVKBZICKDXSE-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.52
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]acetic acid (CID 59658014) is 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]acetic acid.

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

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

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

The InChIKey is WLUVKBZICKDXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrF6N6O2/c1-3-41(15-19-6-4-18(5-7-19)12-26(43)44)25-9-8-24(30)13-21(25)17-42(27-37-39-40(2)38-27)16-20-10-22(28(31,32)33)14-23(11-20)29(34,35)36/h8-11,13-14,18-19H,3-7,12,15-17H2,1-2H3,(H,43,44).

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

2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]acetic acid has a molecular weight of 691.52 g/mol, XLogP of 7.32, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 59658014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).