N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclohexylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methyl-1,2,4-oxadiazol-3-amine

C31H36F6N4O — CID 87792294

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclohexylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methyl-1,2,4-oxadiazol-3-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclohexylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methyl-1,2,4-oxadiazol-3-amine (PubChem CID 87792294) has the molecular formula C31H36F6N4O and a molecular weight of 594.64 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclohexylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methyl-1,2,4-oxadiazol-3-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclohexylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methyl-1,2,4-oxadiazol-3-amine
• PubChem CID: 87792294
• Molecular Formula: C31H36F6N4O
• Molecular Weight: 594.64 g/mol
• Exact Mass: 594.28
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclohexylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methyl-1,2,4-oxadiazol-3-amine
• SMILES: CCN(CC1CCCCC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1noc(C)n1)CCC2
• InChI: InChI=1S/C31H36F6N4O/c1-3-40(17-21-8-5-4-6-9-21)28-15-24-11-7-10-23(24)14-25(28)19-41(29-38-20(2)42-39-29)18-22-12-26(30(32,33)34)16-27(13-22)31(35,36)37/h12-16,21H,3-11,17-19H2,1-2H3
• InChIKey: LTARPVFSYYDDRJ-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 45.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.64
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclohexylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methyl-1,2,4-oxadiazol-3-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclohexylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methyl-1,2,4-oxadiazol-3-amine (CID 87792294) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclohexylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methyl-1,2,4-oxadiazol-3-amine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclohexylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methyl-1,2,4-oxadiazol-3-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclohexylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methyl-1,2,4-oxadiazol-3-amine is CCN(CC1CCCCC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1noc(C)n1)CCC2.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclohexylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methyl-1,2,4-oxadiazol-3-amine?

The InChIKey is LTARPVFSYYDDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F6N4O/c1-3-40(17-21-8-5-4-6-9-21)28-15-24-11-7-10-23(24)14-25(28)19-41(29-38-20(2)42-39-29)18-22-12-26(30(32,33)34)16-27(13-22)31(35,36)37/h12-16,21H,3-11,17-19H2,1-2H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclohexylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methyl-1,2,4-oxadiazol-3-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclohexylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methyl-1,2,4-oxadiazol-3-amine has a molecular weight of 594.64 g/mol, XLogP of 8.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclohexylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methyl-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 87792294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).