3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride

C31H36ClF3N4S — CID 10077095

About 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride

3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride (PubChem CID 10077095) has the molecular formula C31H36ClF3N4S and a molecular weight of 589.17 g/mol. Its IUPAC name is 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride.

Molecular Properties

• Compound Name: 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride
• PubChem CID: 10077095
• Molecular Formula: C31H36ClF3N4S
• Molecular Weight: 589.17 g/mol
• Exact Mass: 588.23
• IUPAC Name: 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride
• SMILES: CCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nc(C)cs1)CCC2.Cl
• InChI: InChI=1S/C31H35F3N4S.ClH/c1-3-37(17-22-7-4-5-8-22)29-15-26-10-6-9-25(26)14-27(29)19-38(30-36-21(2)20-39-30)18-24-11-23(16-35)12-28(13-24)31(32,33)34;/h11-15,20,22H,3-10,17-19H2,1-2H3;1H
• InChIKey: RFMMESOZSDOGDF-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 43.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.17
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride?

The IUPAC name of 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride (CID 10077095) is 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride.

What is the SMILES notation for 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride?

The canonical SMILES for 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride is CCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nc(C)cs1)CCC2.Cl.

What is the InChIKey of 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride?

The InChIKey is RFMMESOZSDOGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4S.ClH/c1-3-37(17-22-7-4-5-8-22)29-15-26-10-6-9-25(26)14-27(29)19-38(30-36-21(2)20-39-30)18-24-11-23(16-35)12-28(13-24)31(32,33)34;/h11-15,20,22H,3-10,17-19H2,1-2H3;1H.

What are the key properties of 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride?

3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride has a molecular weight of 589.17 g/mol, XLogP of 8.48, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(4-methyl-1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile;hydrochloride is sourced from PubChem (CID 10077095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).