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

C31H37F6N3O — CID 89377542

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[ethyl(2-ethylpentyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1,3-oxazol-2-amine (PubChem CID 89377542) has the molecular formula C31H37F6N3O and a molecular weight of 581.65 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[ethyl(2-ethylpentyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1,3-oxazol-2-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[ethyl(2-ethylpentyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1,3-oxazol-2-amine
• PubChem CID: 89377542
• Molecular Formula: C31H37F6N3O
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.28
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[ethyl(2-ethylpentyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1,3-oxazol-2-amine
• SMILES: CCCC(CC)CN(CC)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncco1)CCC2
• InChI: InChI=1S/C31H37F6N3O/c1-4-8-21(5-2)18-39(6-3)28-16-24-10-7-9-23(24)15-25(28)20-40(29-38-11-12-41-29)19-22-13-26(30(32,33)34)17-27(14-22)31(35,36)37/h11-17,21H,4-10,18-20H2,1-3H3
• InChIKey: CURXNYVNJVABLI-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 32.51 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[ethyl(2-ethylpentyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1,3-oxazol-2-amine (CID 89377542) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[ethyl(2-ethylpentyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1,3-oxazol-2-amine.

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

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[ethyl(2-ethylpentyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1,3-oxazol-2-amine is CCCC(CC)CN(CC)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncco1)CCC2.

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

The InChIKey is CURXNYVNJVABLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F6N3O/c1-4-8-21(5-2)18-39(6-3)28-16-24-10-7-9-23(24)15-25(28)20-40(29-38-11-12-41-29)19-22-13-26(30(32,33)34)17-27(14-22)31(35,36)37/h11-17,21H,4-10,18-20H2,1-3H3.

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[ethyl(2-ethylpentyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1,3-oxazol-2-amine has a molecular weight of 581.65 g/mol, XLogP of 9.06, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[ethyl(2-ethylpentyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-1,3-oxazol-2-amine is sourced from PubChem (CID 89377542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).