N-(1,2-benzoxazol-3-yl)-4-[[3-[3-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

C28H23ClF6N4O5 — CID 87623712

About N-(1,2-benzoxazol-3-yl)-4-[[3-[3-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

N-(1,2-benzoxazol-3-yl)-4-[[3-[3-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87623712) has the molecular formula C28H23ClF6N4O5 and a molecular weight of 644.96 g/mol. Its IUPAC name is N-(1,2-benzoxazol-3-yl)-4-[[3-[3-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(1,2-benzoxazol-3-yl)-4-[[3-[3-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87623712
• Molecular Formula: C28H23ClF6N4O5
• Molecular Weight: 644.96 g/mol
• Exact Mass: 644.13
• IUPAC Name: N-(1,2-benzoxazol-3-yl)-4-[[3-[3-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1noc2ccccc12)N1CCN(Cc2cccc(Oc3ccc(C(F)(F)F)c(Cl)c3)c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H22ClF3N4O3.C2HF3O2/c27-22-15-19(8-9-21(22)26(28,29)30)36-18-5-3-4-17(14-18)16-33-10-12-34(13-11-33)25(35)31-24-20-6-1-2-7-23(20)37-32-24;3-2(4,5)1(6)7/h1-9,14-15H,10-13,16H2,(H,31,32,35);(H,6,7)
• InChIKey: UJYZLPUXTIFIAH-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 108.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.96
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzoxazol-3-yl)-4-[[3-[3-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(1,2-benzoxazol-3-yl)-4-[[3-[3-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 87623712) is N-(1,2-benzoxazol-3-yl)-4-[[3-[3-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(1,2-benzoxazol-3-yl)-4-[[3-[3-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(1,2-benzoxazol-3-yl)-4-[[3-[3-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1noc2ccccc12)N1CCN(Cc2cccc(Oc3ccc(C(F)(F)F)c(Cl)c3)c2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(1,2-benzoxazol-3-yl)-4-[[3-[3-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is UJYZLPUXTIFIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N4O3.C2HF3O2/c27-22-15-19(8-9-21(22)26(28,29)30)36-18-5-3-4-17(14-18)16-33-10-12-34(13-11-33)25(35)31-24-20-6-1-2-7-23(20)37-32-24;3-2(4,5)1(6)7/h1-9,14-15H,10-13,16H2,(H,31,32,35);(H,6,7).

What are the key properties of N-(1,2-benzoxazol-3-yl)-4-[[3-[3-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?

N-(1,2-benzoxazol-3-yl)-4-[[3-[3-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 644.96 g/mol, XLogP of 7.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,2-benzoxazol-3-yl)-4-[[3-[3-chloro-4-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87623712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).