N-ethyl-N-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine

C29H31F3N4O — CID 142679517

About N-ethyl-N-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine

N-ethyl-N-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine (PubChem CID 142679517) has the molecular formula C29H31F3N4O and a molecular weight of 508.59 g/mol. Its IUPAC name is N-ethyl-N-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine.

Molecular Properties

• Compound Name: N-ethyl-N-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine
• PubChem CID: 142679517
• Molecular Formula: C29H31F3N4O
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.24
• IUPAC Name: N-ethyl-N-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine
• SMILES: CCN(CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)Cc1cc(-c2cccc3ccccc23)no1
• InChI: InChI=1S/C29H31F3N4O/c1-2-34(21-25-20-28(33-37-25)27-12-5-8-22-7-3-4-11-26(22)27)13-14-35-15-17-36(18-16-35)24-10-6-9-23(19-24)29(30,31)32/h3-12,19-20H,2,13-18,21H2,1H3
• InChIKey: KMNZINYOBBLNIF-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 35.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine?

The IUPAC name of N-ethyl-N-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine (CID 142679517) is N-ethyl-N-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine.

What is the SMILES notation for N-ethyl-N-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine?

The canonical SMILES for N-ethyl-N-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine is CCN(CCN1CCN(c2cccc(C(F)(F)F)c2)CC1)Cc1cc(-c2cccc3ccccc23)no1.

What is the InChIKey of N-ethyl-N-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine?

The InChIKey is KMNZINYOBBLNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O/c1-2-34(21-25-20-28(33-37-25)27-12-5-8-22-7-3-4-11-26(22)27)13-14-35-15-17-36(18-16-35)24-10-6-9-23(19-24)29(30,31)32/h3-12,19-20H,2,13-18,21H2,1H3.

What are the key properties of N-ethyl-N-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine?

N-ethyl-N-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine has a molecular weight of 508.59 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[(3-naphthalen-1-yl-1,2-oxazol-5-yl)methyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine is sourced from PubChem (CID 142679517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).