2-[1-[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]ethyl]cyclopentyl]acetic acid

C33H40F6N6O2 — CID 10101263

About 2-[1-[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]ethyl]cyclopentyl]acetic acid

2-[1-[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]ethyl]cyclopentyl]acetic acid (PubChem CID 10101263) has the molecular formula C33H40F6N6O2 and a molecular weight of 666.71 g/mol. Its IUPAC name is 2-[1-[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]ethyl]cyclopentyl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]ethyl]cyclopentyl]acetic acid
• PubChem CID: 10101263
• Molecular Formula: C33H40F6N6O2
• Molecular Weight: 666.71 g/mol
• Exact Mass: 666.31
• IUPAC Name: 2-[1-[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]ethyl]cyclopentyl]acetic acid
• SMILES: CCN(CCC1(CC(=O)O)CCCC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCC2
• InChI: InChI=1S/C33H40F6N6O2/c1-3-44(13-12-31(19-29(46)47)10-6-7-11-31)28-17-24-9-5-4-8-23(24)16-25(28)21-45(30-40-42-43(2)41-30)20-22-14-26(32(34,35)36)18-27(15-22)33(37,38)39/h14-18H,3-13,19-21H2,1-2H3,(H,46,47)
• InChIKey: PRVQKYJMJKZKIS-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.71
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]ethyl]cyclopentyl]acetic acid?

The IUPAC name of 2-[1-[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]ethyl]cyclopentyl]acetic acid (CID 10101263) is 2-[1-[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]ethyl]cyclopentyl]acetic acid.

What is the SMILES notation for 2-[1-[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]ethyl]cyclopentyl]acetic acid?

The canonical SMILES for 2-[1-[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]ethyl]cyclopentyl]acetic acid is CCN(CCC1(CC(=O)O)CCCC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCC2.

What is the InChIKey of 2-[1-[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]ethyl]cyclopentyl]acetic acid?

The InChIKey is PRVQKYJMJKZKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F6N6O2/c1-3-44(13-12-31(19-29(46)47)10-6-7-11-31)28-17-24-9-5-4-8-23(24)16-25(28)21-45(30-40-42-43(2)41-30)20-22-14-26(32(34,35)36)18-27(15-22)33(37,38)39/h14-18H,3-13,19-21H2,1-2H3,(H,46,47).

What are the key properties of 2-[1-[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]ethyl]cyclopentyl]acetic acid?

2-[1-[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]ethyl]cyclopentyl]acetic acid has a molecular weight of 666.71 g/mol, XLogP of 7.58, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-ethylamino]ethyl]cyclopentyl]acetic acid is sourced from PubChem (CID 10101263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).