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

C32H40F6N6O2 — CID 59657996

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

2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4,5-dimethyl-N-propylanilino]methyl]cyclohexyl]acetic acid (PubChem CID 59657996) has the molecular formula C32H40F6N6O2 and a molecular weight of 654.70 g/mol. Its IUPAC name is 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4,5-dimethyl-N-propylanilino]methyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4,5-dimethyl-N-propylanilino]methyl]cyclohexyl]acetic acid
• PubChem CID: 59657996
• Molecular Formula: C32H40F6N6O2
• Molecular Weight: 654.70 g/mol
• Exact Mass: 654.31
• IUPAC Name: 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4,5-dimethyl-N-propylanilino]methyl]cyclohexyl]acetic acid
• SMILES: CCCN(CC1CCC(CC(=O)O)CC1)c1cc(C)c(C)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
• InChI: InChI=1S/C32H40F6N6O2/c1-5-10-43(17-23-8-6-22(7-9-23)15-29(45)46)28-12-21(3)20(2)11-25(28)19-44(30-39-41-42(4)40-30)18-24-13-26(31(33,34)35)16-27(14-24)32(36,37)38/h11-14,16,22-23H,5-10,15,17-19H2,1-4H3,(H,45,46)
• InChIKey: QIMYAGRPPZAGFN-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.70
LogP ≤ 5	7.57
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]-4,5-dimethyl-N-propylanilino]methyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4,5-dimethyl-N-propylanilino]methyl]cyclohexyl]acetic acid (CID 59657996) is 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4,5-dimethyl-N-propylanilino]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]-4,5-dimethyl-N-propylanilino]methyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4,5-dimethyl-N-propylanilino]methyl]cyclohexyl]acetic acid is CCCN(CC1CCC(CC(=O)O)CC1)c1cc(C)c(C)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]-4,5-dimethyl-N-propylanilino]methyl]cyclohexyl]acetic acid?

The InChIKey is QIMYAGRPPZAGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F6N6O2/c1-5-10-43(17-23-8-6-22(7-9-23)15-29(45)46)28-12-21(3)20(2)11-25(28)19-44(30-39-41-42(4)40-30)18-24-13-26(31(33,34)35)16-27(14-24)32(36,37)38/h11-14,16,22-23H,5-10,15,17-19H2,1-4H3,(H,45,46).

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

2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4,5-dimethyl-N-propylanilino]methyl]cyclohexyl]acetic acid has a molecular weight of 654.70 g/mol, XLogP of 7.57, 12 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]-4,5-dimethyl-N-propylanilino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 59657996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).