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

C31H37F6N4+ — CID 87846354

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

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methylpyrazol-1-ium-3-amine (PubChem CID 87846354) has the molecular formula C31H37F6N4+ and a molecular weight of 579.65 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methylpyrazol-1-ium-3-amine.

Molecular Properties

• Compound Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methylpyrazol-1-ium-3-amine
• PubChem CID: 87846354
• Molecular Formula: C31H37F6N4+
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.29
• IUPAC Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methylpyrazol-1-ium-3-amine
• SMILES: CCN(CC1CCCC1)c1cc2c(cc1C[N+]1(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)N=C(N)C=C1C)CCC2
• InChI: InChI=1S/C31H37F6N4/c1-3-40(17-21-7-4-5-8-21)28-15-24-10-6-9-23(24)14-25(28)19-41(20(2)11-29(38)39-41)18-22-12-26(30(32,33)34)16-27(13-22)31(35,36)37/h11-16,21H,3-10,17-19H2,1-2H3,(H2,38,39)/q+1
• InChIKey: YSRGCFHEJOWLTH-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 41.62 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	579.65
LogP ≤ 5	7.94
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 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methylpyrazol-1-ium-3-amine?

The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methylpyrazol-1-ium-3-amine (CID 87846354) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methylpyrazol-1-ium-3-amine.

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

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

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

The InChIKey is YSRGCFHEJOWLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F6N4/c1-3-40(17-21-7-4-5-8-21)28-15-24-10-6-9-23(24)14-25(28)19-41(20(2)11-29(38)39-41)18-22-12-26(30(32,33)34)16-27(13-22)31(35,36)37/h11-16,21H,3-10,17-19H2,1-2H3,(H2,38,39)/q+1.

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

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methylpyrazol-1-ium-3-amine has a molecular weight of 579.65 g/mol, XLogP of 7.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methylpyrazol-1-ium-3-amine is sourced from PubChem (CID 87846354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).