N-[3-[4-[(4-bromophenyl)-(1,3-thiazol-2-yloxy)methyl]piperidin-1-yl]butyl]-2,2,2-trifluoroacetamide

C21H25BrF3N3O2S — CID 87640147

About N-[3-[4-[(4-bromophenyl)-(1,3-thiazol-2-yloxy)methyl]piperidin-1-yl]butyl]-2,2,2-trifluoroacetamide

N-[3-[4-[(4-bromophenyl)-(1,3-thiazol-2-yloxy)methyl]piperidin-1-yl]butyl]-2,2,2-trifluoroacetamide (PubChem CID 87640147) has the molecular formula C21H25BrF3N3O2S and a molecular weight of 520.42 g/mol. Its IUPAC name is N-[3-[4-[(4-bromophenyl)-(1,3-thiazol-2-yloxy)methyl]piperidin-1-yl]butyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[3-[4-[(4-bromophenyl)-(1,3-thiazol-2-yloxy)methyl]piperidin-1-yl]butyl]-2,2,2-trifluoroacetamide
• PubChem CID: 87640147
• Molecular Formula: C21H25BrF3N3O2S
• Molecular Weight: 520.42 g/mol
• Exact Mass: 519.08
• IUPAC Name: N-[3-[4-[(4-bromophenyl)-(1,3-thiazol-2-yloxy)methyl]piperidin-1-yl]butyl]-2,2,2-trifluoroacetamide
• SMILES: CC(CCNC(=O)C(F)(F)F)N1CCC(C(Oc2nccs2)c2ccc(Br)cc2)CC1
• InChI: InChI=1S/C21H25BrF3N3O2S/c1-14(6-9-26-19(29)21(23,24)25)28-11-7-16(8-12-28)18(30-20-27-10-13-31-20)15-2-4-17(22)5-3-15/h2-5,10,13-14,16,18H,6-9,11-12H2,1H3,(H,26,29)
• InChIKey: AXEYPYAWOPCLPL-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.42
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-bromophenyl)-(1,3-thiazol-2-yloxy)methyl]piperidin-1-yl]butyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[3-[4-[(4-bromophenyl)-(1,3-thiazol-2-yloxy)methyl]piperidin-1-yl]butyl]-2,2,2-trifluoroacetamide (CID 87640147) is N-[3-[4-[(4-bromophenyl)-(1,3-thiazol-2-yloxy)methyl]piperidin-1-yl]butyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[3-[4-[(4-bromophenyl)-(1,3-thiazol-2-yloxy)methyl]piperidin-1-yl]butyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[3-[4-[(4-bromophenyl)-(1,3-thiazol-2-yloxy)methyl]piperidin-1-yl]butyl]-2,2,2-trifluoroacetamide is CC(CCNC(=O)C(F)(F)F)N1CCC(C(Oc2nccs2)c2ccc(Br)cc2)CC1.

What is the InChIKey of N-[3-[4-[(4-bromophenyl)-(1,3-thiazol-2-yloxy)methyl]piperidin-1-yl]butyl]-2,2,2-trifluoroacetamide?

The InChIKey is AXEYPYAWOPCLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrF3N3O2S/c1-14(6-9-26-19(29)21(23,24)25)28-11-7-16(8-12-28)18(30-20-27-10-13-31-20)15-2-4-17(22)5-3-15/h2-5,10,13-14,16,18H,6-9,11-12H2,1H3,(H,26,29).

What are the key properties of N-[3-[4-[(4-bromophenyl)-(1,3-thiazol-2-yloxy)methyl]piperidin-1-yl]butyl]-2,2,2-trifluoroacetamide?

N-[3-[4-[(4-bromophenyl)-(1,3-thiazol-2-yloxy)methyl]piperidin-1-yl]butyl]-2,2,2-trifluoroacetamide has a molecular weight of 520.42 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(4-bromophenyl)-(1,3-thiazol-2-yloxy)methyl]piperidin-1-yl]butyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87640147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).