3-[[[3-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile

C30H36F3N7 — CID 10099091

About 3-[[[3-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile

3-[[[3-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 10099091) has the molecular formula C30H36F3N7 and a molecular weight of 551.66 g/mol. Its IUPAC name is 3-[[[3-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 3-[[[3-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
• PubChem CID: 10099091
• Molecular Formula: C30H36F3N7
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.30
• IUPAC Name: 3-[[[3-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
• SMILES: CCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCC2
• InChI: InChI=1S/C30H36F3N7/c1-3-39(18-21-8-4-5-9-21)28-16-25-11-7-6-10-24(25)15-26(28)20-40(29-35-37-38(2)36-29)19-23-12-22(17-34)13-27(14-23)30(31,32)33/h12-16,21H,3-11,18-20H2,1-2H3
• InChIKey: DLVFSTDPHRLXSF-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 73.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile?

The IUPAC name of 3-[[[3-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile (CID 10099091) is 3-[[[3-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 3-[[[3-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile?

The canonical SMILES for 3-[[[3-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile is CCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCC2.

What is the InChIKey of 3-[[[3-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile?

The InChIKey is DLVFSTDPHRLXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N7/c1-3-39(18-21-8-4-5-9-21)28-16-25-11-7-6-10-24(25)15-26(28)20-40(29-35-37-38(2)36-29)19-23-12-22(17-34)13-27(14-23)30(31,32)33/h12-16,21H,3-11,18-20H2,1-2H3.

What are the key properties of 3-[[[3-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile?

3-[[[3-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 551.66 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3-[cyclopentylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 10099091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).