4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexane-1-carboxylic acid

C28H31BrF6N6O2 — CID 46851613

About 4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexane-1-carboxylic acid

4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 46851613) has the molecular formula C28H31BrF6N6O2 and a molecular weight of 677.49 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]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 46851613
• Molecular Formula: C28H31BrF6N6O2
• Molecular Weight: 677.49 g/mol
• Exact Mass: 676.16
• IUPAC Name: 4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexane-1-carboxylic acid
• SMILES: CCN(CC1CCC(C(=O)O)CC1)c1ccc(Br)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
• InChI: InChI=1S/C28H31BrF6N6O2/c1-3-40(14-17-4-6-19(7-5-17)25(42)43)24-9-8-23(29)12-20(24)16-41(26-36-38-39(2)37-26)15-18-10-21(27(30,31)32)13-22(11-18)28(33,34)35/h8-13,17,19H,3-7,14-16H2,1-2H3,(H,42,43)
• InChIKey: NPYVGQOWGCPNFA-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.49
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexane-1-carboxylic acid (CID 46851613) is 4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexane-1-carboxylic acid.

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]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexane-1-carboxylic acid is CCN(CC1CCC(C(=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 4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is NPYVGQOWGCPNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrF6N6O2/c1-3-40(14-17-4-6-19(7-5-17)25(42)43)24-9-8-23(29)12-20(24)16-41(26-36-38-39(2)37-26)15-18-10-21(27(30,31)32)13-22(11-18)28(33,34)35/h8-13,17,19H,3-7,14-16H2,1-2H3,(H,42,43).

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]cyclohexane-1-carboxylic acid?

4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 677.49 g/mol, XLogP of 6.93, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 46851613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).