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

C30H33F3N4S — CID 10415740

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

3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile (PubChem CID 10415740) has the molecular formula C30H33F3N4S and a molecular weight of 538.68 g/mol. Its IUPAC name is 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
• PubChem CID: 10415740
• Molecular Formula: C30H33F3N4S
• Molecular Weight: 538.68 g/mol
• Exact Mass: 538.24
• IUPAC Name: 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
• SMILES: CCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nccs1)CCC2
• InChI: InChI=1S/C30H33F3N4S/c1-2-36(18-21-6-3-4-7-21)28-16-25-9-5-8-24(25)15-26(28)20-37(29-35-10-11-38-29)19-23-12-22(17-34)13-27(14-23)30(31,32)33/h10-16,21H,2-9,18-20H2,1H3
• InChIKey: NEAWGQJJGZYOQI-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 43.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	7.75
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-(1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile?

The IUPAC name of 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile (CID 10415740) is 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile is CCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1nccs1)CCC2.

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

The InChIKey is NEAWGQJJGZYOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4S/c1-2-36(18-21-6-3-4-7-21)28-16-25-9-5-8-24(25)15-26(28)20-37(29-35-10-11-38-29)19-23-12-22(17-34)13-27(14-23)30(31,32)33/h10-16,21H,2-9,18-20H2,1H3.

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

3-[[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl-(1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 538.68 g/mol, XLogP of 7.75, 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-(1,3-thiazol-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 10415740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).