4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid

C33H40F6N6O2 — CID 10032684

About 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid

4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 10032684) has the molecular formula C33H40F6N6O2 and a molecular weight of 666.71 g/mol. Its IUPAC name is 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 10032684
• Molecular Formula: C33H40F6N6O2
• Molecular Weight: 666.71 g/mol
• Exact Mass: 666.31
• IUPAC Name: 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid
• SMILES: CCN(CC1CCC(C(=O)O)CC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(CC)n1)CCCC2
• InChI: InChI=1S/C33H40F6N6O2/c1-3-43(18-21-9-11-23(12-10-21)30(46)47)29-16-25-8-6-5-7-24(25)15-26(29)20-44(31-40-42-45(4-2)41-31)19-22-13-27(32(34,35)36)17-28(14-22)33(37,38)39/h13-17,21,23H,3-12,18-20H2,1-2H3,(H,46,47)
• InChIKey: CMFTYONNRMJZCA-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.71
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid (CID 10032684) is 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid is CCN(CC1CCC(C(=O)O)CC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(CC)n1)CCCC2.

What is the InChIKey of 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is CMFTYONNRMJZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F6N6O2/c1-3-43(18-21-9-11-23(12-10-21)30(46)47)29-16-25-8-6-5-7-24(25)15-26(29)20-44(31-40-42-45(4-2)41-31)19-22-13-27(32(34,35)36)17-28(14-22)33(37,38)39/h13-17,21,23H,3-12,18-20H2,1-2H3,(H,46,47).

What are the key properties of 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid?

4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 666.71 g/mol, XLogP of 7.53, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-ethyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 10032684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).