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

C28H32BrF6N7O2 — CID 87141487

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

2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid (PubChem CID 87141487) has the molecular formula C28H32BrF6N7O2 and a molecular weight of 692.50 g/mol. Its IUPAC name is 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid
• PubChem CID: 87141487
• Molecular Formula: C28H32BrF6N7O2
• Molecular Weight: 692.50 g/mol
• Exact Mass: 691.17
• IUPAC Name: 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid
• SMILES: CCN(CC1CCC(CC(=O)O)CC1)c1ncc(Br)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
• InChI: InChI=1S/C28H32BrF6N7O2/c1-3-41(14-18-6-4-17(5-7-18)10-24(43)44)25-20(11-23(29)13-36-25)16-42(26-37-39-40(2)38-26)15-19-8-21(27(30,31)32)12-22(9-19)28(33,34)35/h8-9,11-13,17-18H,3-7,10,14-16H2,1-2H3,(H,43,44)
• InChIKey: IWBWZIZHMNGMKD-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 100.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.50
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid (CID 87141487) is 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid.

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

The canonical SMILES for 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid is CCN(CC1CCC(CC(=O)O)CC1)c1ncc(Br)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.

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

The InChIKey is IWBWZIZHMNGMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrF6N7O2/c1-3-41(14-18-6-4-17(5-7-18)10-24(43)44)25-20(11-23(29)13-36-25)16-42(26-37-39-40(2)38-26)15-19-8-21(27(30,31)32)12-22(9-19)28(33,34)35/h8-9,11-13,17-18H,3-7,10,14-16H2,1-2H3,(H,43,44).

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

2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid has a molecular weight of 692.50 g/mol, XLogP of 6.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 87141487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).