2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-3-methyl-5H-1,2-oxazol-2-ium-5-amine

C31H38F6N3O+ — CID 87792350

About 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-3-methyl-5H-1,2-oxazol-2-ium-5-amine

2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-3-methyl-5H-1,2-oxazol-2-ium-5-amine (PubChem CID 87792350) has the molecular formula C31H38F6N3O+ and a molecular weight of 582.65 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-3-methyl-5H-1,2-oxazol-2-ium-5-amine.

Molecular Properties

• Compound Name: 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-3-methyl-5H-1,2-oxazol-2-ium-5-amine
• PubChem CID: 87792350
• Molecular Formula: C31H38F6N3O+
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.29
• IUPAC Name: 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-3-methyl-5H-1,2-oxazol-2-ium-5-amine
• SMILES: CCN(CC1CCCC1)c1cc2c(cc1C[N+]1(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(N)C=C1C)CCC2
• InChI: InChI=1S/C31H38F6N3O/c1-3-39(17-21-7-4-5-8-21)28-15-24-10-6-9-23(24)14-25(28)19-40(20(2)11-29(38)41-40)18-22-12-26(30(32,33)34)16-27(13-22)31(35,36)37/h11-16,21,29H,3-10,17-19,38H2,1-2H3/q+1
• InChIKey: FLWUQTXGXCINFC-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 38.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-3-methyl-5H-1,2-oxazol-2-ium-5-amine?

The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-3-methyl-5H-1,2-oxazol-2-ium-5-amine (CID 87792350) is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-3-methyl-5H-1,2-oxazol-2-ium-5-amine.

What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-3-methyl-5H-1,2-oxazol-2-ium-5-amine?

The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-3-methyl-5H-1,2-oxazol-2-ium-5-amine is CCN(CC1CCCC1)c1cc2c(cc1C[N+]1(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(N)C=C1C)CCC2.

What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-3-methyl-5H-1,2-oxazol-2-ium-5-amine?

The InChIKey is FLWUQTXGXCINFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F6N3O/c1-3-39(17-21-7-4-5-8-21)28-15-24-10-6-9-23(24)14-25(28)19-40(20(2)11-29(38)41-40)18-22-12-26(30(32,33)34)16-27(13-22)31(35,36)37/h11-16,21,29H,3-10,17-19,38H2,1-2H3/q+1.

What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-3-methyl-5H-1,2-oxazol-2-ium-5-amine?

2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-3-methyl-5H-1,2-oxazol-2-ium-5-amine has a molecular weight of 582.65 g/mol, XLogP of 7.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-3-methyl-5H-1,2-oxazol-2-ium-5-amine is sourced from PubChem (CID 87792350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).