N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide

C27H25F3N4O3 — CID 46134177

About N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide

N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide (PubChem CID 46134177) has the molecular formula C27H25F3N4O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide.

Molecular Properties

• Compound Name: N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
• PubChem CID: 46134177
• Molecular Formula: C27H25F3N4O3
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.19
• IUPAC Name: N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide
• SMILES: CCC(=O)Nc1ccc(-n2nc(OCCc3ccc(OC)cc3)nc2-c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C27H25F3N4O3/c1-3-24(35)31-21-9-11-22(12-10-21)34-25(19-5-4-6-20(17-19)27(28,29)30)32-26(33-34)37-16-15-18-7-13-23(36-2)14-8-18/h4-14,17H,3,15-16H2,1-2H3,(H,31,35)
• InChIKey: HHNGBZKNRCAEAB-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide?

The IUPAC name of N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide (CID 46134177) is N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide.

What is the SMILES notation for N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide?

The canonical SMILES for N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide is CCC(=O)Nc1ccc(-n2nc(OCCc3ccc(OC)cc3)nc2-c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide?

The InChIKey is HHNGBZKNRCAEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3/c1-3-24(35)31-21-9-11-22(12-10-21)34-25(19-5-4-6-20(17-19)27(28,29)30)32-26(33-34)37-16-15-18-7-13-23(36-2)14-8-18/h4-14,17H,3,15-16H2,1-2H3,(H,31,35).

What are the key properties of N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide?

N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide has a molecular weight of 510.52 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[2-(4-methoxyphenyl)ethoxy]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]phenyl]propanamide is sourced from PubChem (CID 46134177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).