1-[5-[[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine

C26H29F6N5O2 — CID 87714444

About 1-[5-[[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine

1-[5-[[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine (PubChem CID 87714444) has the molecular formula C26H29F6N5O2 and a molecular weight of 557.54 g/mol. Its IUPAC name is 1-[5-[[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: 1-[5-[[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine
• PubChem CID: 87714444
• Molecular Formula: C26H29F6N5O2
• Molecular Weight: 557.54 g/mol
• Exact Mass: 557.22
• IUPAC Name: 1-[5-[[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine
• SMILES: CN(C)Cc1n[nH]nc1CN1CCOC(OCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1
• InChI: InChI=1S/C26H29F6N5O2/c1-36(2)15-21-22(34-35-33-21)16-37-9-11-39-24(23(37)18-6-4-3-5-7-18)38-10-8-17-12-19(25(27,28)29)14-20(13-17)26(30,31)32/h3-7,12-14,23-24H,8-11,15-16H2,1-2H3,(H,33,34,35)
• InChIKey: LTSXHJGLHGMUQV-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 66.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.54
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine?

The IUPAC name of 1-[5-[[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine (CID 87714444) is 1-[5-[[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine.

What is the SMILES notation for 1-[5-[[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine?

The canonical SMILES for 1-[5-[[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine is CN(C)Cc1n[nH]nc1CN1CCOC(OCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccccc1.

What is the InChIKey of 1-[5-[[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine?

The InChIKey is LTSXHJGLHGMUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6N5O2/c1-36(2)15-21-22(34-35-33-21)16-37-9-11-39-24(23(37)18-6-4-3-5-7-18)38-10-8-17-12-19(25(27,28)29)14-20(13-17)26(30,31)32/h3-7,12-14,23-24H,8-11,15-16H2,1-2H3,(H,33,34,35).

What are the key properties of 1-[5-[[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine?

1-[5-[[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine has a molecular weight of 557.54 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 87714444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).